{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,21]],"date-time":"2026-06-21T04:39:14Z","timestamp":1782016754691,"version":"3.54.5"},"reference-count":75,"publisher":"AIP Publishing","issue":"12","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22473045"],"award-info":[{"award-number":["22473045"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22373038"],"award-info":[{"award-number":["22373038"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22073031"],"award-info":[{"award-number":["22073031"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22003018"],"award-info":[{"award-number":["22003018"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2025,9,28]]},"abstract":"<jats:p>Hydrogen bonds, crucial for the formation and stabilization of complex organic molecules, present intriguing possibilities for the existence of such molecular complexes in extraterrestrial environments. To investigate the microscopic hydrogen-bonding networks in nitrile\u2013methanol clusters\u2014potential candidates for interstellar organic complexes\u2014we recorded infrared spectra of neutral XN-M (XN = nitriles; M = methanol) heterodimers in the 2600-3900\u00a0cm\u22121 range using infrared-vacuum ultraviolet (IR-VUV) spectroscopy. Quantum chemical calculations based on harmonic approximations are typically used to simulate such spectral peaks; however, they often fail to fully reproduce the experimental features. To overcome these limitations, we employed ab\u00a0initio anharmonic algorithms and ab\u00a0initio molecular dynamics (AIMD) simulations. Anharmonic algorithms successfully assigned elusive spectral features by accounting for vibrational couplings (e.g., Fermi resonances and combination bands), and AIMD proved essential for accurately assigning characteristically broad hydrogen-bonded OH bands unresolved by harmonic methods. Applying this integrated approach, we confirmed the distinct H-bonding preferences in the XN-M heterodimers: acetonitrile (ACN) and unsaturated aliphatic nitriles (e.g., 3-butene nitrile, 3BN; 4-pentene nitrile, 4PN) predominantly adopt linear N\u22efH\u2013O configurations, whereas acrylonitrile and benzonitrile favor cyclic double H-bonded structures. This study establishes a powerful framework that integrates advanced computational methodologies to decipher hydrogen-bonding motifs from complex spectral data, enabling the direct interpretation of both laboratory and astronomical infrared observations.<\/jats:p>","DOI":"10.1063\/5.0288607","type":"journal-article","created":{"date-parts":[[2025,9,23]],"date-time":"2025-09-23T11:59:14Z","timestamp":1758628754000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["Structural insights into nitrile\u2013methanol hydrogen-bonded complexes based on mass-selected infrared spectroscopy and theoretical calculations"],"prefix":"10.1063","volume":"163","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-1986-3133","authenticated-orcid":false,"given":"Yujian","family":"Li","sequence":"first","affiliation":[{"name":"MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, Guangdong Provincial Key Laboratory of Laser Life Science, Guangzhou Key Laboratory of Spectral Analysis and Functional Probes, College of Biophotonics, School of Optoelectronic Science and Engineering, South China Normal University 1 , Guangzhou 510631,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-3124-3950","authenticated-orcid":false,"given":"Xuefei","family":"Wu","sequence":"additional","affiliation":[{"name":"MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, Guangdong Provincial Key Laboratory of Laser Life Science, Guangzhou Key Laboratory of Spectral Analysis and Functional Probes, College of Biophotonics, School of Optoelectronic Science and Engineering, South China Normal University 1 , Guangzhou 510631,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5384-9241","authenticated-orcid":false,"given":"Qian-Rui","family":"Huang","sequence":"additional","affiliation":[{"name":"Institute of Atomic and Molecular Sciences, Academia Sinica 2 , Taipei,","place":["Taiwan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shenghui","family":"Xu","sequence":"additional","affiliation":[{"name":"MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, Guangdong Provincial Key Laboratory of Laser Life Science, Guangzhou Key Laboratory of Spectral Analysis and Functional Probes, College of Biophotonics, School of Optoelectronic Science and Engineering, South China Normal University 1 , Guangzhou 510631,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-0004-2845","authenticated-orcid":false,"given":"Xutao","family":"Chen","sequence":"additional","affiliation":[{"name":"MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, Guangdong Provincial Key Laboratory of Laser Life Science, Guangzhou Key Laboratory of Spectral Analysis and Functional Probes, College of Biophotonics, School of Optoelectronic Science and Engineering, South China Normal University 1 , Guangzhou 510631,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0550-0181","authenticated-orcid":false,"given":"Jer-Lai","family":"Kuo","sequence":"additional","affiliation":[{"name":"Institute of Atomic and Molecular Sciences, Academia Sinica 2 , Taipei,","place":["Taiwan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5027-6377","authenticated-orcid":false,"given":"Min","family":"Xie","sequence":"additional","affiliation":[{"name":"MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, Guangdong Provincial Key Laboratory of Laser Life Science, Guangzhou Key Laboratory of Spectral Analysis and Functional Probes, College of Biophotonics, School of Optoelectronic Science and Engineering, South China Normal University 1 , Guangzhou 510631,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5929-6297","authenticated-orcid":false,"given":"Yongjun","family":"Hu","sequence":"additional","affiliation":[{"name":"MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, Guangdong Provincial Key Laboratory of Laser Life Science, Guangzhou Key Laboratory of Spectral Analysis and Functional Probes, College of Biophotonics, School of Optoelectronic Science and Engineering, South China Normal University 1 , Guangzhou 510631,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2025,9,23]]},"reference":[{"issue":"5564","key":"2025092307590206300_c1","doi-asserted-by":"publisher","first-page":"2418","DOI":"10.1126\/science.1070821","article-title":"Self-assembly at all scales","volume":"295","year":"2002","journal-title":"Science"},{"issue":"32","key":"2025092307590206300_c2","doi-asserted-by":"publisher","first-page":"11414","DOI":"10.1021\/ja0518575","article-title":"Hydrogen bonding and cooperativity in isolated and hydrated sugars:\u2009 Mannose, galactose, glucose, and lactose","volume":"127","year":"2005","journal-title":"J.\u00a0Am. Chem. Soc."},{"issue":"1","key":"2025092307590206300_c3","doi-asserted-by":"publisher","first-page":"427","DOI":"10.1146\/annurev-astro-082708-101654","article-title":"Complex organic interstellar molecules","volume":"47","year":"2009","journal-title":"Annu. Rev. Astron. Astrophys"},{"issue":"6525","key":"2025092307590206300_c4","doi-asserted-by":"publisher","first-page":"160","DOI":"10.1126\/science.abe1951","article-title":"Crossover from hydrogen to chemical bonding","volume":"371","year":"2021","journal-title":"Science"},{"issue":"11","key":"2025092307590206300_c5","doi-asserted-by":"publisher","first-page":"4253","DOI":"10.1021\/cr990050q","article-title":"Blue-shifting hydrogen bonds","volume":"100","year":"2000","journal-title":"Chem. Rev."},{"issue":"24","key":"2025092307590206300_c6","doi-asserted-by":"publisher","first-page":"12132","DOI":"10.1021\/cr4006632","article-title":"Quantum chemical investigations on molecular clusters","volume":"114","year":"2014","journal-title":"Chem. Rev."},{"issue":"1","key":"2025092307590206300_c7","doi-asserted-by":"publisher","first-page":"339","DOI":"10.1146\/annurev.astro.45.071206.100404","article-title":"Cold dark clouds: The initial conditions for star formation","volume":"45","year":"2007","journal-title":"Annu. Rev. Astron. Astrophys"},{"key":"2025092307590206300_c8","volume-title":"The Physics and Chemistry of the Interstellar Medium","year":"2005"},{"issue":"28","key":"2025092307590206300_c9","doi-asserted-by":"publisher","first-page":"10584","DOI":"10.1073\/pnas.0508231103","article-title":"Molecular complexes in close and far away","volume":"103","year":"2006","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2025092307590206300_c10","doi-asserted-by":"publisher","first-page":"16","DOI":"10.1016\/j.molap.2017.01.001","article-title":"Weakly bound molecular complexes in the laboratory and in the interstellar medium: A lost interest?","volume":"6","year":"2017","journal-title":"Mol. Astrophys."},{"issue":"1","key":"2025092307590206300_c11","doi-asserted-by":"publisher","first-page":"4928","DOI":"10.1038\/s41467-024-48778-0","article-title":"Evolution of the ionisation energy with the stepwise growth of chiral clusters of [4]helicene","volume":"15","year":"2024","journal-title":"Nat. Commun."},{"issue":"24","key":"2025092307590206300_c12","doi-asserted-by":"publisher","first-page":"9523","DOI":"10.1039\/c3cp50985k","article-title":"Structures of hydrogen bond networks formed by a few tens of methanol molecules in the gas phase: Size-selective infrared spectroscopy of neutral and protonated methanol clusters","volume":"15","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"3","key":"2025092307590206300_c13","doi-asserted-by":"publisher","first-page":"851","DOI":"10.1021\/acs.jpclett.9b03683","article-title":"Infrared spectroscopy of neutral water dimer based on a tunable vacuum ultraviolet free electron laser","volume":"11","year":"2020","journal-title":"J.\u00a0Phys. Chem. Lett."},{"issue":"34","key":"2025092307590206300_c14","doi-asserted-by":"publisher","first-page":"7489","DOI":"10.1021\/acs.jpca.1c05782","article-title":"Structures of pyridine\u2013water clusters studied with infrared\u2013vacuum ultraviolet spectroscopy","volume":"125","year":"2021","journal-title":"J.\u00a0Phys. Chem. A"},{"issue":"4","key":"2025092307590206300_c15","doi-asserted-by":"publisher","first-page":"485","DOI":"10.1007\/s11214-006-8315-7","article-title":"The James Webb space telescope","volume":"123","year":"2006","journal-title":"Space Sci. Rev."},{"issue":"1","key":"2025092307590206300_c16","doi-asserted-by":"publisher","first-page":"289","DOI":"10.1146\/annurev.astro.46.060407.145211","article-title":"Interstellar polycyclic aromatic hydrocarbon molecules","volume":"46","year":"2008","journal-title":"Annu. Rev. Astron. Astrophys"},{"issue":"5168","key":"2025092307590206300_c17","doi-asserted-by":"publisher","first-page":"75","DOI":"10.1126\/science.265.5168.75","article-title":"Size-specific infrared spectra of benzene-(H2O)n clusters (n =1\u20137): Evidence for noncyclic (H2O)n structures","volume":"265","year":"1994","journal-title":"Science"},{"issue":"2","key":"2025092307590206300_c18","doi-asserted-by":"publisher","first-page":"266","DOI":"10.1080\/0144235X.2012.760836","article-title":"Infrared spectroscopic studies on hydrogen-bonded water networks in gas phase clusters","volume":"32","year":"2013","journal-title":"Int. Rev. Phys. Chem."},{"issue":"10","key":"2025092307590206300_c19","doi-asserted-by":"publisher","first-page":"1989","DOI":"10.1021\/acs.jpclett.5b00786","article-title":"Isomer-specific spectroscopy of benzene\u2013(H2O)n, n = 6,7: Benzene\u2019s role in reshaping water\u2019s three-dimensional networks","volume":"6","year":"2015","journal-title":"J.\u00a0Phys. Chem. Lett."},{"issue":"3","key":"2025092307590206300_c20","doi-asserted-by":"publisher","first-page":"2036","DOI":"10.1039\/c6cp07342e","article-title":"Structures of protonated hydrogen sulfide clusters, H+(H2S)n, highlighting the nature of sulfur-centered intermolecular interactions","volume":"19","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"45","key":"2025092307590206300_c21","doi-asserted-by":"publisher","first-page":"25439","DOI":"10.1039\/C9CP05326C","article-title":"Cooperative nature of the sulfur centered hydrogen bond: Investigation of (H2S)n (n = 2\u20134) clusters using an affordable yet accurate level of theory","volume":"21","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"9","key":"2025092307590206300_c22","doi-asserted-by":"publisher","first-page":"2162","DOI":"10.1021\/acs.jpclett.9b00699","article-title":"Size-dependent formation of an ion pair in HSO4\u2013(H2O)n: A molecular model for probing the microsolvation of acid dissociation","volume":"10","year":"2019","journal-title":"J.\u00a0Phys. Chem. Lett."},{"issue":"27","key":"2025092307590206300_c23","doi-asserted-by":"publisher","first-page":"15423","DOI":"10.1073\/pnas.2000601117","article-title":"Infrared spectroscopy of neutral water clusters at finite temperature: Evidence for a noncyclic pentamer","volume":"117","year":"2020","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"issue":"24","key":"2025092307590206300_c24","doi-asserted-by":"publisher","first-page":"5654","DOI":"10.1021\/acs.jpclett.2c01472","article-title":"Infrared spectroscopy of stepwise hydration motifs of sulfur dioxide","volume":"13","year":"2022","journal-title":"J.\u00a0Phys. Chem. Lett."},{"issue":"1","key":"2025092307590206300_c25","doi-asserted-by":"publisher","first-page":"23","DOI":"10.1063\/1.460382","article-title":"Infrared photodissociation of size-selected methylamine clusters","volume":"94","year":"1991","journal-title":"J.\u00a0Chem. Phys."},{"issue":"11","key":"2025092307590206300_c26","doi-asserted-by":"publisher","first-page":"7653","DOI":"10.1039\/c8cp00533h","article-title":"Vibrational spectra of small methylamine clusters accessed by an ab\u00a0initio anharmonic approach","volume":"20","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"14","key":"2025092307590206300_c27","doi-asserted-by":"publisher","first-page":"144309","DOI":"10.1063\/1.3572225","article-title":"Infrared absorption of methanol clusters (CH3OH)n with n =2\u20136 recorded with a time-of-flight mass spectrometer using infrared depletion and vacuum-ultraviolet ionization","volume":"134","year":"2011","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025092307590206300_c28","doi-asserted-by":"publisher","first-page":"69","DOI":"10.3847\/1538-4357\/aab664","article-title":"A survey of CH3CN and HC3N in protoplanetary disks","volume":"857","year":"2018","journal-title":"Astrophys. J."},{"issue":"1","key":"2025092307590206300_c29","doi-asserted-by":"publisher","first-page":"229","DOI":"10.1007\/978-1-4020-6935-2_41","article-title":"Understanding the chemical complexity in circumstellar envelopes of C-rich AGB stars: The case of IRC +10216","volume":"313","year":"2008","journal-title":"Sci. Atacama Large Millimeter Array"},{"key":"2025092307590206300_c30","doi-asserted-by":"publisher","first-page":"L5","DOI":"10.1051\/0004-6361\/202244255","article-title":"Discovery of five cyano derivatives of propene with the QUIJOTE line survey","volume":"663","year":"2022","journal-title":"Astron. Astrophys."},{"issue":"6372","key":"2025092307590206300_c31","doi-asserted-by":"publisher","first-page":"202","DOI":"10.1126\/science.aao4890","article-title":"Detection of the aromatic molecule benzonitrile (c-C6H5CN) in the interstellar medium","volume":"359","year":"2018","journal-title":"Science"},{"issue":"2","key":"2025092307590206300_c32","doi-asserted-by":"publisher","first-page":"466","DOI":"10.1016\/j.icarus.2004.06.011","article-title":"Reactions of nitriles in ices relevant to titan, comets, and the interstellar medium: Formation of cyanate ion, ketenimines, and isonitriles","volume":"172","year":"2004","journal-title":"Icarus"},{"issue":"2","key":"2025092307590206300_c33","doi-asserted-by":"publisher","first-page":"722","DOI":"10.1016\/j.icarus.2007.06.023","article-title":"Ion chemistry and N-containing molecules in titan\u2019s upper atmosphere","volume":"191","year":"2007","journal-title":"Icarus"},{"issue":"19","key":"2025092307590206300_c34","doi-asserted-by":"publisher","first-page":"9504","DOI":"10.1063\/1.478915","article-title":"Structures and the vibrational relaxations of size-selected benzonitrile\u2013(H2O)n=1\u20133 and\u2013(CH3OH)n=1\u20133 clusters studied by fluorescence detected Raman and infrared spectroscopies","volume":"110","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"issue":"2","key":"2025092307590206300_c35","doi-asserted-by":"publisher","first-page":"114","DOI":"10.3847\/1538-4357\/aad462","article-title":"Infrared signatures of protonated benzonitrile","volume":"865","year":"2018","journal-title":"Astrophys. J."},{"key":"2025092307590206300_c36","doi-asserted-by":"publisher","first-page":"117620","DOI":"10.1016\/j.saa.2019.117620","article-title":"Structural rearrangement of the acrylonitrile (AN) cluster in the gas phase under VUV one-photon radiation explored by mass-selected infrared spectroscopy","volume":"226","year":"2020","journal-title":"Spectrochim. Acta, Part A"},{"issue":"16","key":"2025092307590206300_c37","doi-asserted-by":"publisher","first-page":"9672","DOI":"10.1039\/d0cp06274j","article-title":"Spectroscopic evidence of the C\u2013N covalent bond formed between two interstellar molecules (ISM): Acrylonitrile and ammonia","volume":"23","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"12","key":"2025092307590206300_c38","doi-asserted-by":"publisher","first-page":"2398","DOI":"10.1021\/acs.jpca.9b11387","article-title":"Conformational landscapes and infrared spectra of gas-phase interstellar molecular clusters [(C3H3N)(CH3OH)n, n = 1\u20134]","volume":"124","year":"2020","journal-title":"J.\u00a0Phys. Chem. A"},{"issue":"32","key":"2025092307590206300_c39","doi-asserted-by":"publisher","first-page":"21548","DOI":"10.1039\/d4cp01603c","article-title":"Growth mechanism of aromatic prebiotic molecules: Insights from different processes of ion\u2013molecule reactions in benzonitrile\u2013ammonia and benzonitrile\u2013methylamine clusters","volume":"26","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"9","key":"2025092307590206300_c40","doi-asserted-by":"publisher","first-page":"090901","DOI":"10.1063\/1.5079626","article-title":"Modeling vibrational anharmonicity in infrared spectra of high frequency vibrations of polyatomic molecules","volume":"150","year":"2019","journal-title":"J.\u00a0Chem. Phys."},{"issue":"9","key":"2025092307590206300_c41","doi-asserted-by":"publisher","first-page":"1910","DOI":"10.1021\/acs.jpca.1c00068","article-title":"Anharmonic coupling revealed by the vibrational spectra of solvated protonated methanol: Fermi resonance, combination bands, and isotope effect","volume":"125","year":"2021","journal-title":"J.\u00a0Phys. Chem. A"},{"issue":"44","key":"2025092307590206300_c42","doi-asserted-by":"publisher","first-page":"27204","DOI":"10.1039\/d2cp01808j","article-title":"Sum-frequency vibrational spectroscopy of methanol at interfaces due to fermi resonance","volume":"24","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"5055","key":"2025092307590206300_c43","doi-asserted-by":"publisher","first-page":"1289","DOI":"10.1038\/2111289a0","article-title":"Far infra-red studies of hydrogen bonding in gaseous mixtures","volume":"211","year":"1966","journal-title":"Nature"},{"issue":"4857","key":"2025092307590206300_c44","doi-asserted-by":"publisher","first-page":"889","DOI":"10.1038\/196889a0","article-title":"Hydrogen bonding in gaseous mixtures: Amine\u2013alcohol systems","volume":"196","year":"1962","journal-title":"Nature"},{"issue":"31","key":"2025092307590206300_c45","doi-asserted-by":"publisher","first-page":"9597","DOI":"10.1021\/jp061547o","article-title":"Vapor phase near infrared spectroscopy of the hydrogen bonded methanol\u2212trimethylamine complex","volume":"110","year":"2006","journal-title":"J.\u00a0Phys. Chem. A"},{"issue":"33","key":"2025092307590206300_c46","doi-asserted-by":"publisher","first-page":"21557","DOI":"10.1039\/c8cp02448k","article-title":"Hydrogen bond induced enhancement of Fermi resonances in N\u2013H\u22efN hydrogen bonded complexes of anilines","volume":"20","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"34","key":"2025092307590206300_c47","doi-asserted-by":"publisher","first-page":"20318","DOI":"10.1039\/d2cp00663d","article-title":"Anharmonic IR spectra of solvated ammonium and aminium ions: Resemblance between water and bisulfate solvations","volume":"24","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"10","key":"2025092307590206300_c48","doi-asserted-by":"publisher","first-page":"104302","DOI":"10.1063\/5.0160700","article-title":"Ab initio anharmonic analysis of complex vibrational spectra of phenylacetylene and fluorophenylacetylenes in the acetylenic and aromatic C\u2013H stretching region","volume":"159","year":"2023","journal-title":"J.\u00a0Chem. Phys."},{"issue":"4","key":"2025092307590206300_c49","doi-asserted-by":"publisher","first-page":"1314","DOI":"10.1039\/c3cp54250e","article-title":"Large amplitude motion in cold monohydrated dihydrogen phosphate anions H2PO4\u2212 (H2O): Infrared photodissociation spectroscopy combined with ab\u00a0initio molecular dynamics simulations","volume":"16","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"6","key":"2025092307590206300_c50","doi-asserted-by":"publisher","first-page":"064317","DOI":"10.1063\/1.5086095","article-title":"Infrared spectra of neutral dimethylamine clusters: An infrared-vacuum ultraviolet spectroscopic and anharmonic vibrational calculation study","volume":"150","year":"2019","journal-title":"J.\u00a0Chem. Phys."},{"issue":"39","key":"2025092307590206300_c51","doi-asserted-by":"publisher","first-page":"25714","DOI":"10.1039\/c5cp02253c","article-title":"Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations","volume":"17","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"9","key":"2025092307590206300_c52","doi-asserted-by":"publisher","first-page":"2259","DOI":"10.1021\/acs.jpclett.1c00168","article-title":"Vibrational signature of dynamic coupling of a strong hydrogen bond","volume":"12","year":"2021","journal-title":"J.\u00a0Phys. Chem. Lett."},{"issue":"6","key":"2025092307590206300_c53","doi-asserted-by":"publisher","first-page":"484","DOI":"10.1002\/mas.21387","article-title":"Mass-selected IR-VUV (118\u00a0nm) spectroscopic studies of radicals, aliphatic molecules, and their clusters: IR-VUV spectroscopy and its applications","volume":"32","year":"2013","journal-title":"Mass Spectrom. Rev."},{"key":"2025092307590206300_c54","volume-title":"Gaussian 16 Revision B.01","year":"2016"},{"key":"2025092307590206300_c55","journal-title":"GaussView version"},{"issue":"5","key":"2025092307590206300_c56","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","year":"2012","journal-title":"J.\u00a0Comput. Chem."},{"key":"2025092307590206300_c57","volume-title":"Molclus Program","year":"2023"},{"key":"2025092307590206300_c58","volume-title":"Atoms in Molecules: A Quantum Theory","year":"1990"},{"issue":"1","key":"2025092307590206300_c59","doi-asserted-by":"publisher","first-page":"452","DOI":"10.1021\/jp210940b","article-title":"Electron density characteristics in bond critical point (QTAIM) versus interaction energy components (SAPT): The case of charge-assisted hydrogen bonding","volume":"116","year":"2012","journal-title":"J.\u00a0Phys. Chem. A"},{"issue":"18","key":"2025092307590206300_c60","doi-asserted-by":"publisher","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy","volume":"7","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"3","key":"2025092307590206300_c61","doi-asserted-by":"publisher","first-page":"295","DOI":"10.1007\/s00214-010-0846-z","article-title":"Minimally augmented karlsruhe basis sets","volume":"128","year":"2011","journal-title":"Theor. Chem. Acc."},{"issue":"32","key":"2025092307590206300_c62","doi-asserted-by":"publisher","first-page":"2868","DOI":"10.1002\/jcc.26068","article-title":"Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms-in-molecules descriptors, binding energies, and energy components of symmetry-adapted perturbation theory","volume":"40","year":"2019","journal-title":"J.\u00a0Comput. Chem."},{"key":"2025092307590206300_c63","doi-asserted-by":"publisher","first-page":"113249","DOI":"10.1016\/j.comptc.2021.113249","article-title":"Shermo: A general code for calculating molecular thermochemistry properties","volume":"1200","year":"2021","journal-title":"Comput. Theor. Chem."},{"issue":"44","key":"2025092307590206300_c64","doi-asserted-by":"publisher","first-page":"10887","DOI":"10.1021\/acs.jpca.5b08898","article-title":"Features in vibrational spectra induced by Ar-tagging for H3O+ARm, m = 0\u20133","volume":"119","year":"2015","journal-title":"J.\u00a0Phys. Chem. A"},{"issue":"44","key":"2025092307590206300_c65","doi-asserted-by":"publisher","first-page":"30721","DOI":"10.1039\/c6cp06326h","article-title":"Tuning the vibrational coupling of H3O+ by changing its solvation environment","volume":"18","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"44","key":"2025092307590206300_c66","doi-asserted-by":"publisher","first-page":"30498","DOI":"10.1039\/c6cp05537k","article-title":"An ab\u00a0initio anharmonic approach to study vibrational spectra of small ammonia clusters","volume":"18","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"15","key":"2025092307590206300_c67","doi-asserted-by":"publisher","first-page":"7152","DOI":"10.1021\/acs.chemrev.9b00813","article-title":"Vibrational spectroscopic map, vibrational spectroscopy, and intermolecular interaction","volume":"120","year":"2020","journal-title":"Chem. Rev."},{"issue":"2","key":"2025092307590206300_c68","doi-asserted-by":"publisher","first-page":"103","DOI":"10.1016\/j.cpc.2004.12.014","article-title":"Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach","volume":"167","year":"2005","journal-title":"Comput. Phys. Commun."},{"issue":"3","key":"2025092307590206300_c69","doi-asserted-by":"publisher","first-page":"1703","DOI":"10.1103\/physrevb.54.1703","article-title":"Separable dual-space Gaussian pseudopotentials","volume":"54","year":"1996","journal-title":"Phys. Rev. B"},{"issue":"15","key":"2025092307590206300_c70","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab\u00a0initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","year":"2010","journal-title":"J.\u00a0Chem. Phys."},{"issue":"6","key":"2025092307590206300_c71","doi-asserted-by":"publisher","first-page":"2810","DOI":"10.1063\/1.477923","article-title":"A reciprocal space based method for treating long range interactions in ab\u00a0initio and force-field-based calculations in clusters","volume":"110","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"issue":"1","key":"2025092307590206300_c72","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1063\/1.447334","article-title":"A unified formulation of the constant temperature molecular dynamics methods","volume":"81","year":"1984","journal-title":"J.\u00a0Chem. Phys."},{"issue":"3","key":"2025092307590206300_c73","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","article-title":"Canonical dynamics: Equilibrium phase-space distributions","volume":"31","year":"1985","journal-title":"Phys. Rev. A"},{"issue":"5","key":"2025092307590206300_c74","doi-asserted-by":"publisher","first-page":"826","DOI":"10.1002\/wcms.31","article-title":"Metadynamics","volume":"1","year":"2011","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"2025092307590206300_c75","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.newar.2017.01.001","article-title":"The carriers of the unidentified infrared emission features: Clues from polycyclic aromatic hydrocarbons with aliphatic sidegroups","volume":"77","year":"2017","journal-title":"New Astron. Rev."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0288607\/20710445\/124304_1_5.0288607.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0288607\/20710445\/124304_1_5.0288607.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,9,23]],"date-time":"2025-09-23T11:59:17Z","timestamp":1758628757000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/163\/12\/124304\/3364288\/Structural-insights-into-nitrile-methanol-hydrogen"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,9,23]]},"references-count":75,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2025,9,28]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0288607","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2025,9,28]]},"published":{"date-parts":[[2025,9,23]]},"article-number":"124304"}}