{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T21:27:34Z","timestamp":1790630854274,"version":"4.1.0"},"reference-count":81,"publisher":"AIP Publishing","issue":"22","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22073072"],"award-info":[{"award-number":["22073072"]}],"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":[[2023,6,14]]},"abstract":"<jats:p>Some chemical reactions proceed on multiple potential energy surfaces and are often accompanied by a change in spin multiplicity, being called spin-forbidden reactions, where the spin\u2013orbit coupling (SOC) effects play a crucial role. In order to efficiently investigate spin-forbidden reactions with two spin states, Yang et al. [Phys. Chem. Chem. Phys. 20, 4129\u20134136 (2018)] proposed a two-state spin-mixing (TSSM) model, where the SOC effects between the two spin states are simulated by a geometry-independent constant. Inspired by the TSSM model, we suggest a multiple-state spin-mixing (MSSM) model in this paper for the general case with any number of spin states, and its analytic first and second derivatives have been developed for locating stationary points on the mixed-spin potential energy surface and estimating thermochemical energies. To demonstrate the performance of the MSSM model, some spin-forbidden reactions involving 5d transition elements are calculated using the density functional theory (DFT), and the results are compared with the two-component relativistic ones. It is found that MSSM DFT and two-component DFT calculations may provide very similar stationary-point information on the lowest mixed-spin\/spinor energy surface, including structures, vibrational frequencies, and zero-point energies. For the reactions containing saturated 5d elements, the reaction energies by MSSM DFT and two-component DFT agree very well within 3 kcal\/mol. As for the two reactions OsO+ + CH4 \u2192 OOs(CH2)+ + H2 and W + CH4 \u2192 WCH2 + H2 involving unsaturated 5d elements, MSSM DFT may also yield good reaction energies of similar accuracy but with some counterexamples. Nevertheless, the energies may be remarkably improved by a posteriori single point energy calculations using two-component DFT at the MSSM DFT optimized geometries, and the maximum error of about 1 kcal\/mol is almost independent of the SOC constant used. The MSSM method as well as the developed computer program provides an effective utility for studying spin-forbidden reactions.<\/jats:p>","DOI":"10.1063\/5.0151630","type":"journal-article","created":{"date-parts":[[2023,6,8]],"date-time":"2023-06-08T19:43:46Z","timestamp":1686253426000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":4,"title":["A general method for locating stationary points on the mixed-spin surface of spin-forbidden reaction with multiple spin states"],"prefix":"10.1063","volume":"158","author":[{"given":"Long","family":"Zhao","sequence":"first","affiliation":[{"name":"Institute of Modern Physics, Northwest University 1 , Xi\u2019an, Shaanxi 710127, People\u2019s Republic of China"},{"name":"Shaanxi Key Laboratory for Theoretical Physics Frontiers 2 , Xi\u2019an, Shaanxi 710127, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0747-2428","authenticated-orcid":false,"given":"Wenli","family":"Zou","sequence":"additional","affiliation":[{"name":"Institute of Modern Physics, Northwest University 1 , Xi\u2019an, Shaanxi 710127, People\u2019s Republic of China"},{"name":"Shaanxi Key Laboratory for Theoretical Physics Frontiers 2 , Xi\u2019an, Shaanxi 710127, People\u2019s Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2023,6,8]]},"reference":[{"key":"2023081122103587000_c1","doi-asserted-by":"publisher","first-page":"1393","DOI":"10.1002\/hlca.19950780602","article-title":"Two-state reactivity in organometallic gas-phase ion chemistry","volume":"78","year":"1995","journal-title":"Helv. Chim. Acta"},{"key":"2023081122103587000_c2","doi-asserted-by":"publisher","first-page":"139","DOI":"10.1021\/ar990028j","article-title":"Two-state reactivity as a new concept in organometallic chemistry","volume":"33","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"2023081122103587000_c3","first-page":"157","article-title":"Multiple spin-state scenarios in gas-phase reactions","volume-title":"Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity","author":"Swart","year":"2016"},{"key":"2023081122103587000_c4","doi-asserted-by":"publisher","first-page":"938","DOI":"10.1002\/ijch.202000002","article-title":"Two-state reactivity: Personal recounting of its conception and future prospects","volume":"60","year":"2020","journal-title":"Isr. J. Chem."},{"key":"2023081122103587000_c5","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1039\/b200675h","article-title":"Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges","volume":"32","year":"2003","journal-title":"Chem. Soc. Rev."},{"key":"2023081122103587000_c6","doi-asserted-by":"publisher","first-page":"347","DOI":"10.1016\/s0010-8545(02)00283-7","article-title":"Understanding the reactivity of transition metal complexes involving multiple spin states","volume":"238\u2013239","year":"2003","journal-title":"Coord. Chem. Rev."},{"key":"2023081122103587000_c7","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/wcms.1154","article-title":"Spin-forbidden reactions: Computational insight into mechanisms and kinetics","volume":"4","year":"2014","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"2023081122103587000_c8","doi-asserted-by":"publisher","first-page":"105","DOI":"10.1016\/0009-2614(96)00530-1","article-title":"The fine-structure splitting of the thallium atomic ground state: LS- versus jj-coupling","volume":"257","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"2023081122103587000_c9","doi-asserted-by":"publisher","first-page":"38","DOI":"10.1086\/142872","article-title":"New regularities in the spectra of the alkaline earths","volume":"61","year":"1925","journal-title":"Astrophys. J."},{"key":"2023081122103587000_c10","doi-asserted-by":"publisher","first-page":"1541","DOI":"10.1021\/acs.jctc.9b01120","article-title":"Analytic energy gradients and Hessians of exact two-component relativistic methods: Efficient implementation and extensive applications","volume":"16","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"2023081122103587000_c11","doi-asserted-by":"publisher","first-page":"5437","DOI":"10.1063\/1.470579","article-title":"Direct inversion in the iterative subspace-induced acceleration of the ridge method for finding transition states","volume":"103","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c12","doi-asserted-by":"publisher","first-page":"7010","DOI":"10.1063\/1.480097","article-title":"A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives","volume":"111","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c13","doi-asserted-by":"publisher","first-page":"9978","DOI":"10.1063\/1.1323224","article-title":"Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points","volume":"113","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c14","doi-asserted-by":"publisher","first-page":"5166","DOI":"10.1021\/ct300659d","article-title":"Automated transition state searches without evaluating the Hessian","volume":"8","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"2023081122103587000_c15","doi-asserted-by":"publisher","first-page":"601","DOI":"10.1002\/jcc.23833","article-title":"Single-ended transition state finding with the growing string method","volume":"36","year":"2015","journal-title":"J. Comput. Chem."},{"key":"2023081122103587000_c16","doi-asserted-by":"publisher","first-page":"5108","DOI":"10.1021\/acs.jctc.2c00137","article-title":"Elastic image pair method for finding transition states on potential energy surfaces using only first derivatives","volume":"18","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"2023081122103587000_c17","doi-asserted-by":"publisher","first-page":"597","DOI":"10.1002\/jccs.200300087","article-title":"Comparison of different polarization schemes in open-shell relativistic density functional calculations","volume":"50","year":"2003","journal-title":"J. Chin. Chem. Soc."},{"key":"2023081122103587000_c18","doi-asserted-by":"publisher","first-page":"e25356","DOI":"10.1002\/qua.25356","article-title":"Development of spin-dependent relativistic open-shell Hartree\u2013Fock theory with time-reversal symmetry (I): The unrestricted approach","volume":"117","year":"2017","journal-title":"Int. J. Quantum Chem."},{"key":"2023081122103587000_c19","doi-asserted-by":"publisher","first-page":"e25366","DOI":"10.1002\/qua.25366","article-title":"Development of spin-dependent relativistic open-shell Hartree\u2013Fock theory with time-reversal symmetry (II): The restricted open-shell approach","volume":"117","year":"2017","journal-title":"Int. J. Quantum Chem."},{"key":"2023081122103587000_c20","doi-asserted-by":"publisher","first-page":"11503","DOI":"10.1002\/anie.201606001","article-title":"Mercury methylation by cobalt corrinoids: Relativistic effects dictate the reaction mechanism","volume":"55","year":"2016","journal-title":"Angew. Chem., Int. Ed."},{"key":"2023081122103587000_c21","doi-asserted-by":"publisher","first-page":"7034","DOI":"10.1039\/c6sc02161a","article-title":"Dioxygen insertion into the gold(I)-hydride bond: Spin orbit coupling effects in the spotlight for oxidative addition","volume":"7","year":"2016","journal-title":"Chem. Sci."},{"key":"2023081122103587000_c22","doi-asserted-by":"publisher","first-page":"11679","DOI":"10.1039\/c7dt02170d","article-title":"The ligand effect on the oxidative addition of dioxygen to gold(I)-hydride complexes","volume":"46","year":"2017","journal-title":"Dalton Trans."},{"key":"2023081122103587000_c23","doi-asserted-by":"publisher","first-page":"5006","DOI":"10.1002\/chem.201704608","article-title":"Spin-forbidden reactions: Adiabatic transition states using spin-orbit coupled density functional theory","volume":"24","year":"2018","journal-title":"Chem. Eur. J."},{"key":"2023081122103587000_c24","doi-asserted-by":"publisher","first-page":"3080","DOI":"10.1002\/chem.201904314","article-title":"Spin-forbidden reactivity of transition metal oxo species: Exploring the potential energy surfaces","volume":"26","year":"2020","journal-title":"Chem. - Eur. J."},{"key":"2023081122103587000_c25","doi-asserted-by":"publisher","first-page":"371","DOI":"10.1016\/0009-2614(85)80436-x","article-title":"Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient","volume":"119","year":"1985","journal-title":"Chem. Phys. Lett."},{"key":"2023081122103587000_c26","doi-asserted-by":"publisher","first-page":"95","DOI":"10.1007\/s002140050309","article-title":"The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces","volume":"99","year":"1998","journal-title":"Theor. Chem. Acc."},{"key":"2023081122103587000_c27","doi-asserted-by":"publisher","first-page":"5354","DOI":"10.1021\/jp4033589","article-title":"Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr, and Hf)","volume":"117","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"2023081122103587000_c28","doi-asserted-by":"publisher","first-page":"8843","DOI":"10.1021\/jp4050447","article-title":"Theoretical views on activation of methane catalyzed by Hf2+ and oxidation of CO (x1\u03a3+) by N2O (x1\u03a3+) catalyzed by HfO2+ and TaO2+","volume":"117","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"2023081122103587000_c29","doi-asserted-by":"publisher","first-page":"3685","DOI":"10.1002\/qua.23287","article-title":"A two-state reactivity rationale for the reaction of Ta atom with acetonitrile in the gas phase","volume":"112","year":"2012","journal-title":"Int. J. Quantum Chem."},{"key":"2023081122103587000_c30","doi-asserted-by":"publisher","first-page":"1861","DOI":"10.1039\/b111257k","article-title":"Theoretical investigation of the spin crossover transition states of the addition of methane to a series of Group 6 metallocenes using minimum energy crossing points","volume":"2002","journal-title":"J. Chem. Soc., Dalton Trans."},{"key":"2023081122103587000_c31","doi-asserted-by":"publisher","first-page":"13808","DOI":"10.1021\/jp9054439","article-title":"CH4 activation by W atom in the gas phase: A case of two-state reactivity process","volume":"113","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"2023081122103587000_c32","doi-asserted-by":"publisher","first-page":"2583","DOI":"10.1021\/jp212319p","article-title":"Theoretical investigations of spin-orbit coupling and kinetics in reaction W + NH3 \u2192 N\u2261WH3","volume":"116","year":"2012","journal-title":"J. Phys. Chem. A"},{"key":"2023081122103587000_c33","doi-asserted-by":"publisher","first-page":"9508","DOI":"10.1039\/c4dt00193a","article-title":"Investigation on spin-flip reaction of Re\u00a0+ CH3CN by relativistic density functional theory","volume":"43","year":"2014","journal-title":"Dalton Trans."},{"key":"2023081122103587000_c34","doi-asserted-by":"publisher","first-page":"6169","DOI":"10.1021\/jacs.7b01255","article-title":"Sequential gas-phase activation of carbon dioxide and methane by [Re(CO)2]+: The sequence of events matters","volume":"139","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"2023081122103587000_c35","doi-asserted-by":"publisher","first-page":"245","DOI":"10.1016\/j.cplett.2010.08.079","article-title":"Theoretical investigation for the reaction of N2O with CO catalyzed by MO+ (M = Ru, Os)","volume":"498","year":"2010","journal-title":"Chem. Phys. Lett."},{"key":"2023081122103587000_c36","doi-asserted-by":"publisher","first-page":"1337","DOI":"10.6023\/a1112302","article-title":"Density functional investigation on the reaction mechanisms of oxidative activation of dihydrogen by osmium oxide cation in gas phase","volume":"70","year":"2012","journal-title":"Acta Chim. Sin."},{"key":"2023081122103587000_c37","doi-asserted-by":"publisher","first-page":"1679","DOI":"10.1002\/chem.201805785","article-title":"A computational study of ethylene C\u2013H bond activation by [Cp*Ir(PR3)]","volume":"7","year":"2001","journal-title":"Chem. - Eur. J."},{"key":"2023081122103587000_c38","doi-asserted-by":"publisher","first-page":"17610","DOI":"10.1021\/jp103163f","article-title":"Why is Pt4+ the least efficient cationic cluster in activating the C\u2013H bond in methane? Two-state reaction computational investigation","volume":"114","year":"2010","journal-title":"J. Phys. Chem. C"},{"key":"2023081122103587000_c39","doi-asserted-by":"publisher","first-page":"963","DOI":"10.1142\/s0219633610006122","article-title":"Theoretical study on the H2 activation by PtO+ and PtO2+ in the gas phase","volume":"09","year":"2010","journal-title":"J. Theor. Comput. Chem."},{"key":"2023081122103587000_c40","doi-asserted-by":"publisher","first-page":"3650","DOI":"10.1002\/chem.201805785","article-title":"Heat-resistant properties in the phosphorescence of trans-bis[\u03b2-(iminomethyl)aryloxy]platinum(II) complexes: Effect of aromaticity on d-\u03c0 conjugation platforms","volume":"25","year":"2019","journal-title":"Chem. - Eur. J."},{"key":"2023081122103587000_c41","doi-asserted-by":"publisher","first-page":"4129","DOI":"10.1039\/c7cp07227a","article-title":"Transition states of spin-forbidden reactions","volume":"20","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023081122103587000_c42","doi-asserted-by":"publisher","first-page":"1319","DOI":"10.1002\/jcc.25202","article-title":"Automated reaction path searches for spin-forbidden reactions","volume":"39","year":"2018","journal-title":"J. Comput. Chem."},{"key":"2023081122103587000_c43","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1016\/j.comptc.2019.03.021","article-title":"Automated reaction path search calculations of spin-inversion mechanisms in the 6,4,2Nb + C2H4 reaction","volume":"1155","year":"2019","journal-title":"Comput. Theor. Chem."},{"key":"2023081122103587000_c44","doi-asserted-by":"publisher","first-page":"113682","DOI":"10.1016\/j.comptc.2022.113682","article-title":"Two-state reactivity in the acetylene cyclotrimerization reaction catalyzed by a single atomic transition-metal ion: The case for V+ and Fe+","volume":"1211","year":"2022","journal-title":"Comput. Theor. Chem."},{"key":"2023081122103587000_c45","doi-asserted-by":"publisher","first-page":"113888","DOI":"10.1016\/j.comptc.2022.113888","article-title":"Triplet-quintet spin-crossover efficiency in \u03b2-hydrogen transfer between Fe(C2H5)+ and HFe(C2H4)+","volume":"1217","year":"2022","journal-title":"Comput. Theor. Chem."},{"key":"2023081122103587000_c46","doi-asserted-by":"publisher","first-page":"3656","DOI":"10.1021\/om049959b","article-title":"Density functional study on the mechanisms of the reactions of gas-phase OsOn+ (n = 1\u22124) with methane","volume":"23","year":"2004","journal-title":"Organometallics"},{"key":"2023081122103587000_c47","doi-asserted-by":"publisher","first-page":"B167","DOI":"10.12693\/aphyspola.128.b-167","article-title":"Thermodynamic study: C\u2013H bond activation of methane with OsO+","volume":"128","year":"2015","journal-title":"Acta Phys. Pol., A"},{"key":"2023081122103587000_c48","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1002\/0471224413.ch3","article-title":"Spin-orbit coupling in molecules","volume-title":"Reviews in Computational Chemistry","year":"2001"},{"key":"2023081122103587000_c50","doi-asserted-by":"publisher","first-page":"75","DOI":"10.1007\/s002140050207","article-title":"The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS","volume":"96","year":"1997","journal-title":"Theor. Chem. Acc."},{"key":"2023081122103587000_c51","doi-asserted-by":"publisher","first-page":"064113","DOI":"10.1063\/1.5143173","article-title":"BDF: A relativistic electronic structure program package","volume":"152","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c52","year":"2023"},{"key":"2023081122103587000_c53","volume-title":"Gaussian 16 Revision C.01","year":"2019"},{"key":"2023081122103587000_c54","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/physrevb.37.785","article-title":"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density","volume":"37","year":"1988","journal-title":"Phys. Rev. B"},{"key":"2023081122103587000_c55","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional thermochemistry. III. The role of exact exchange","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c56","doi-asserted-by":"publisher","first-page":"11623","DOI":"10.1021\/j100046a014","article-title":"Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields","volume":"98","year":"1994","journal-title":"J. Phys. Chem."},{"key":"2023081122103587000_c57","doi-asserted-by":"publisher","first-page":"1588","DOI":"10.1007\/s00214-014-1588-0","article-title":"Spin-orbit DFT with analytic gradients and applications to heavy element compounds","volume":"133","year":"2014","journal-title":"Theor. Chem. Acc."},{"key":"2023081122103587000_c58","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."},{"key":"2023081122103587000_c59","doi-asserted-by":"publisher","first-page":"174102","DOI":"10.1063\/1.3495681","article-title":"Segmented contracted basis sets for one- and two-component Dirac\u2013Fock effective core potentials","volume":"133","year":"2010","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c60","doi-asserted-by":"publisher","first-page":"164108","DOI":"10.1063\/1.3119665","article-title":"Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf\u2013Pt","volume":"130","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c61","doi-asserted-by":"publisher","first-page":"184102","DOI":"10.1063\/5.0004997","article-title":"NWChem: Past, present, and future","volume":"152","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c62","doi-asserted-by":"publisher","first-page":"e26772","DOI":"10.1002\/qua.26772","article-title":"New implementation of spin-orbit coupling calculation on multi-configuration electron correlation theory","volume":"121","year":"2021","journal-title":"Int. J. Quantum Chem."},{"key":"2023081122103587000_c63","doi-asserted-by":"publisher","first-page":"18114","DOI":"10.1073\/pnas.0801849105","article-title":"Gas-phase activation of methane by ligated transition-metal cations","volume":"105","year":"2008","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2023081122103587000_c64","doi-asserted-by":"publisher","first-page":"1170","DOI":"10.1021\/cr900183p","article-title":"Selective activation of alkanes by gas-phase metal ions","volume":"110","year":"2010","journal-title":"Chem. Rev."},{"key":"2023081122103587000_c65","doi-asserted-by":"publisher","first-page":"749","DOI":"10.1021\/cr900315k","article-title":"C\u2013H bond activation in transition metal species from a computational perspective","volume":"110","year":"2010","journal-title":"Chem. Rev."},{"key":"2023081122103587000_c66","doi-asserted-by":"publisher","first-page":"5313","DOI":"10.1039\/d2cp05480a","article-title":"Transition metal oxide complexes as molecular catalysts for selective methane to methanol transformation: Any prospects or time to retire?","volume":"25","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023081122103587000_c67","doi-asserted-by":"publisher","first-page":"014103","DOI":"10.1063\/5.0035233","article-title":"Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method","volume":"154","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c68","doi-asserted-by":"publisher","first-page":"074108","DOI":"10.1063\/5.0039258","article-title":"Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states","volume":"154","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c69","doi-asserted-by":"publisher","first-page":"75","DOI":"10.1021\/ja00183a014","article-title":"Osmium tetroxide and its fragment ions in the gas phase: Reactivity with hydrocarbons and small molecules","volume":"111","year":"1989","journal-title":"J. Am. Chem. Soc."},{"key":"2023081122103587000_c70","doi-asserted-by":"publisher","first-page":"6629","DOI":"10.1021\/acs.jpca.0c05757","article-title":"Guided ion beam tandem mass spectrometry and theoretical study of SO2 activated by Os+","volume":"124","year":"2020","journal-title":"J. Phys. Chem. A"},{"key":"2023081122103587000_c71","article-title":"Theoretical study of low-lying electronic states of OsO+","volume-title":"Chem. Phys. Lett.","year":"2023"},{"key":"2023081122103587000_c72","doi-asserted-by":"publisher","first-page":"87","DOI":"10.1016\/j.ijms.2013.05.015","article-title":"Guided ion-beam and theoretical studies of the reaction of Os+ (6D) with O2: Adiabatic and nonadiabatic behavior","volume":"354\u2013355","year":"2013","journal-title":"Int. J. Mass Spectrom."},{"key":"2023081122103587000_c73","year":"2022"},{"key":"2023081122103587000_c74","doi-asserted-by":"publisher","first-page":"7634","DOI":"10.1021\/ic051090h","article-title":"Infrared spectra of CH3\u2013CrH, CH3\u2013WH, CH2=WH2, and CH\u2261WH3 formed by activation of CH4 with Cr and W atoms","volume":"44","year":"2005","journal-title":"Inorg. Chem."},{"key":"2023081122103587000_c75","doi-asserted-by":"publisher","first-page":"041101","DOI":"10.1063\/1.4862495","article-title":"Four-component density matrix renormalization group","volume":"140","year":"2014","journal-title":"J. Chem. Phys."},{"key":"2023081122103587000_c76","doi-asserted-by":"publisher","first-page":"4733","DOI":"10.1021\/acs.jctc.5b00754","article-title":"Relativistic internally contracted multireference electron correlation methods","volume":"11","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"2023081122103587000_c77","doi-asserted-by":"publisher","first-page":"5509","DOI":"10.1021\/acs.jctc.1c00260","article-title":"Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures","volume":"17","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"2023081122103587000_c78","doi-asserted-by":"publisher","first-page":"e202100136","DOI":"10.1002\/ijch.202100136","article-title":"Multireference methods are realistic and useful tools for modeling catalysis","volume":"62","year":"2022","journal-title":"Isr. J. Chem."},{"key":"2023081122103587000_c79","doi-asserted-by":"publisher","first-page":"e202200014","DOI":"10.1002\/ejic.202200262","article-title":"Ab initio methods in first-row transition metal chemistry","volume":"2022","journal-title":"Eur. J. Inorg. Chem."},{"key":"2023081122103587000_c80","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1007\/s00214-017-2137-4","article-title":"Activation of acetonitrile by gas-phase uranium: Bond structure analysis and spin-flip reaction mechanism","volume":"136","year":"2017","journal-title":"Theor. Chem. Acc."},{"key":"2023081122103587000_c81","doi-asserted-by":"publisher","first-page":"4295","DOI":"10.1039\/c7ra12812f","article-title":"Can water continuously oxidize the PuO molecule? Mechanisms, topological analysis and rate constant calculations","volume":"8","year":"2018","journal-title":"RSC Adv."},{"key":"2023081122103587000_c82","doi-asserted-by":"publisher","first-page":"163","DOI":"10.1007\/s00894-020-04424-2","article-title":"Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of neptunimine, plutonimine, and its side products","volume":"26","year":"2020","journal-title":"J. Mol. Model."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0151630\/17979786\/224110_1_5.0151630.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0151630\/17979786\/224110_1_5.0151630.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,11]],"date-time":"2023-08-11T22:10:45Z","timestamp":1691791845000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/158\/22\/224110\/2895244\/A-general-method-for-locating-stationary-points-on"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,6,8]]},"references-count":81,"journal-issue":{"issue":"22","published-print":{"date-parts":[[2023,6,14]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0151630","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2023,6,14]]},"published":{"date-parts":[[2023,6,8]]},"article-number":"224110"}}