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Ground- and excited-state potential energy surfaces (PESs) are computed as a function of bond distance and external electric field strength to examine field-induced modifications of chemical bonding. The calculations reveal pronounced bond softening and progressive destabilization of both molecules with increasing field intensity. Notably, the ground-state PES of HCl becomes entirely dissociative at field strengths of approximately 500 MV\/cm, whereas HF requires a substantially stronger field of nearly 720 MV\/cm to induce dissociation. This difference reflects the greater polarizability and weaker bond localization in HCl relative to HF, providing a molecular-scale perspective on the contrasting macroscale acid strengths of the two species. Field-dependent dipole moments further demonstrate the stronger electronic response of HCl to external perturbations, highlighting how molecular polarizability drives electric-field-induced bond activation. Ultimately, these results map out a detailed picture of field-controlled dissociation in hydrogen halides, supporting the view that local electric fields generated by surrounding hydrogen-bonding networks play a key role in modulating bond activation and condensed-phase acidity.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c03765","type":"journal-article","created":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T07:01:28Z","timestamp":1789023688000},"page":"7570-7578","source":"Crossref","is-referenced-by-count":0,"title":["Field-Induced Heterolytic\nDissociation of Isolated\nHF and HCl"],"prefix":"10.1021","volume":"130","author":[{"given":"Megan","family":"Grace","sequence":"first","affiliation":[{"name":"University of Dayton , , , ,","place":["Dayton, Ohio, United States, 45469"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8180-5833","authenticated-orcid":true,"given":"Avdhoot","family":"Datar","sequence":"additional","affiliation":[{"name":"University of Dayton , , , ,","place":["Dayton, Ohio, United States, 45469"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,10]]},"reference":[{"key":"2026092408074320200_cit1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/anie.196400011","article-title":"Proton Transfer,\nAcid-Base Catalysis, and Enzymatic Hydrolysis. 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Phys."},{"key":"2026092408074320200_cit4","doi-asserted-by":"publisher","first-page":"1132","DOI":"10.1021\/jp984216n","article-title":"Mechanism of acid dissociation in\nwater clusters: electronic structure studies of (H2O)nHX\n(n= 4, 7; X= OH, F, HS, HSO3, OOSO2H, OOH \u2299SO2)","volume":"103","author":"Smith","year":"1999","journal-title":"J. Phys. Chem. A"},{"key":"2026092408074320200_cit5","doi-asserted-by":"publisher","first-page":"29","DOI":"10.1016\/S0009-2614(99)00018-4","article-title":"Ionic dissociation of hydrogen bromide in water clusters:\na computational study","volume":"301","author":"Conley","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"2026092408074320200_cit6","doi-asserted-by":"publisher","first-page":"973","DOI":"10.1063\/1.476640","article-title":"Structures and stability of hydrated\nclusters of hydrogen chloride,\nHCl (H 2 O) n, n= 1\u20135","volume":"109","author":"Re","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2026092408074320200_cit7","doi-asserted-by":"publisher","first-page":"3160","DOI":"10.1063\/1.1493770","article-title":"Computational\nstudy of the dissociation of H\u2013X acids (X= F, Cl, Br, I) in\nwater clusters","volume":"117","author":"Cabaleiro-Lago","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2026092408074320200_cit8","doi-asserted-by":"publisher","first-page":"2247","DOI":"10.1021\/jz500970h","article-title":"Effects of zero-point delocalization on the vibrational\nfrequencies of mixed HCl and water clusters","volume":"5","author":"Mancini","year":"2014","journal-title":"J. Phys. Chem. Lett."},{"key":"2026092408074320200_cit9","doi-asserted-by":"publisher","first-page":"4062","DOI":"10.1021\/ja1099209","article-title":"Aggregation-induced\nchemical reactions: Acid dissociation in growing water clusters","volume":"133","author":"Forbert","year":"2011","journal-title":"J. Am. Chem. 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Lett."},{"key":"2026092408074320200_cit13","doi-asserted-by":"publisher","first-page":"12744","DOI":"10.1039\/d6cp00530f","article-title":"A covalency-electrostatics\ncrossover sets the threshold of eleven water molecules for HF dissociation","author":"Gao","year":"2026","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026092408074320200_cit14","doi-asserted-by":"publisher","first-page":"3933","DOI":"10.1039\/B204840J","article-title":"A first glimpse at the acidic proton\nvibrations in HCl\u2013water clusters via supersonic jet FTIR spectroscopy","volume":"4","author":"Weimann","year":"2002","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026092408074320200_cit15","doi-asserted-by":"publisher","first-page":"10120","DOI":"10.1063\/1.1571525","article-title":"Acidic protons before take-off: A\ncomparative jet Fourier transform infrared study of small HCl\u2013and\nHBr\u2013solvent complexes","volume":"118","author":"Fa\u0301rn\u0131k","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2026092408074320200_cit16","doi-asserted-by":"publisher","first-page":"12181","DOI":"10.1021\/jp0740494","article-title":"Connecting structure to infrared\nspectra of molecular and autodissociated HCl- Water aggregates","volume":"111","author":"Masia","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"2026092408074320200_cit17","doi-asserted-by":"publisher","first-page":"7360","DOI":"10.1021\/jp811497c","article-title":"Hydrated HCl clusters,\nHCl (H2O)1\u20133, in helium nanodroplets:\nstudies of free OH vibrational stretching modes","volume":"113","author":"Skvortsov","year":"2009","journal-title":"J. Phys. Chem. 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Chem."},{"key":"2026092408074320200_cit24","doi-asserted-by":"publisher","first-page":"1522","DOI":"10.1126\/science.1175387","article-title":"Squeezing\nthe Water out of HCl (aq)","volume":"324","author":"Zwier","year":"2009","journal-title":"Science"},{"key":"2026092408074320200_cit25","doi-asserted-by":"publisher","first-page":"6222","DOI":"10.1039\/C4CP05685J","article-title":"Isolating the spectral signature\nof H 3 O+ in the smallest\ndroplet of dissociated HCl acid","volume":"17","author":"Mancini","year":"2015","journal-title":"Phys. Chem.\nChem. Phys."},{"key":"2026092408074320200_cit26","doi-asserted-by":"publisher","first-page":"2812","DOI":"10.1002\/chem.201504016","article-title":"How many water molecules\ndoes it take to dissociate\nHCl?","volume":"22","author":"Vargas-Caamal","year":"2016","journal-title":"Chem. 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Chem.\nPhys."},{"key":"2026092408074320200_cit30","volume-title":"Molecular\nTheory of Gases and Liquids","author":"Hirschfelder","year":"1967","edition":"4"},{"key":"2026092408074320200_cit31","doi-asserted-by":"publisher","first-page":"044018","DOI":"10.1063\/1.4981019","article-title":"Perspective: Structure and ultrafast\ndynamics of biomolecular hydration shells","volume":"4","author":"Laage","year":"2017","journal-title":"Struct.\nDyn."},{"key":"2026092408074320200_cit32","doi-asserted-by":"publisher","first-page":"7808","DOI":"10.1021\/acs.jpclett.3c01810","article-title":"The reactivity-enhancing\nrole of water clusters in ammonia aqueous solutions","volume":"14","author":"Cassone","year":"2023","journal-title":"J. Phys. Chem. 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B"},{"key":"2026092408074320200_cit38","doi-asserted-by":"publisher","first-page":"387","DOI":"10.1146\/annurev-biochem-061516-044432","article-title":"Electric fields and enzyme catalysis","volume":"86","author":"Fried","year":"2017","journal-title":"Annu. Rev. Biochem."},{"key":"2026092408074320200_cit39","doi-asserted-by":"publisher","first-page":"16730","DOI":"10.1039\/c6cp02803a","article-title":"Internal electric\nfields in small water clusters [(H 2 O) n; n= 2\u20136]","volume":"18","author":"Sen","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026092408074320200_cit40","doi-asserted-by":"publisher","first-page":"10917","DOI":"10.1039\/C9CP04571F","article-title":"Internal electric\nfields in methanol [MeOH] 2\u20136\nclusters","volume":"22","author":"Boda","year":"2020","journal-title":"Phys. Chem. Chem. 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A"},{"key":"2026092408074320200_cit46","doi-asserted-by":"publisher","first-page":"9791","DOI":"10.1021\/jp972586q","article-title":"Theoretical\nstudy of the influence\nof electric fields on hydrogen-bonded acid- base complexes","volume":"101","author":"Ramos","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"2026092408074320200_cit47","doi-asserted-by":"publisher","first-page":"4967","DOI":"10.3390\/molecules26164967","article-title":"Modeling\nof the Response of Hydrogen Bond Properties\non an External Electric Field: Geometry, NMR Chemical Shift, Spin-Spin\nScalar Coupling","volume":"26","author":"Shenderovich","year":"2021","journal-title":"Molecules"},{"key":"2026092408074320200_cit48","doi-asserted-by":"publisher","first-page":"B864","DOI":"10.1103\/PhysRev.136.B864","article-title":"Inhomogeneous Electron Gas","volume":"136","author":"Hohenberg","year":"1964","journal-title":"Physical Review"},{"key":"2026092408074320200_cit49","doi-asserted-by":"publisher","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","article-title":"Self-Consistent Equations Including\nExchange and Correlation\nEffects","volume":"140","author":"Kohn","year":"1965","journal-title":"Physical Review"},{"key":"2026092408074320200_cit50","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2020.1764120","article-title":"Theoretical study of cyclohexadiene\/hexatriene\nphotochemical\ninterconversion using spin-Flip time-Dependent density functional\ntheory","volume":"118","author":"Salazar","year":"2020","journal-title":"Mol. Phys."},{"key":"2026092408074320200_cit51","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional\nthermochemistry. III. The role of exact exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2026092408074320200_cit52","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development\nof the Colle-Salvetti\ncorrelation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"2026092408074320200_cit53","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized\ngradient approximation\nmade simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"2026092408074320200_cit54","doi-asserted-by":"publisher","first-page":"154122","DOI":"10.1063\/1.5090222","article-title":"A generally applicable\natomic-charge dependent London dispersion correction","volume":"150","author":"Caldeweyher","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2026092408074320200_cit55","doi-asserted-by":"publisher","first-page":"1910","DOI":"10.1063\/1.443164","article-title":"A Full Coupled-cluster\nSingles and Doubles Model: The\nInclusion of Disconnected Triples","volume":"76","author":"Purvis","year":"1982","journal-title":"J. Chem.\nPhys."},{"key":"2026092408074320200_cit56","doi-asserted-by":"publisher","first-page":"2881","DOI":"10.1063\/1.452039","article-title":"The Closed-Shell\nCoupled Cluster Single and Double Excitation (CCSD) Model for the\nDescription of Electron Correlation. A Comparison with Configuration\nInteraction (CISD) Results","volume":"86","author":"Scuseria","year":"1987","journal-title":"J. Chem. Phys."},{"key":"2026092408074320200_cit57","doi-asserted-by":"publisher","first-page":"406","DOI":"10.1016\/0009-2614(88)80427-5","article-title":"An Efficient Closed-Shell Singles and Doubles Coupled-Cluster\nMethod","volume":"150","author":"Lee","year":"1988","journal-title":"Chem. Phys. Lett."},{"key":"2026092408074320200_cit58","doi-asserted-by":"publisher","first-page":"7029","DOI":"10.1063\/1.464746","article-title":"The equation of motion coupled-cluster\nmethod. A systematic\nbiorthogonal approach to molecular excitation energies, transition\nprobabilities, and excited state properties","volume":"98","author":"Stanton","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2026092408074320200_cit59","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1063\/1.462569","article-title":"Electron affinities of the first-row\natoms revisited. Systematic basis sets and wave functions","volume":"96","author":"Kendall","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2026092408074320200_cit60","doi-asserted-by":"publisher","first-page":"69","DOI":"10.1007\/s00214-010-0764-0","article-title":"Gaussian basis sets\nfor use in correlated molecular\ncalculations. VII. Valence, core-valence, and scalar relativistic\nbasis sets for Li, Be, Na, and Mg","volume":"128","author":"Prascher","year":"2011","journal-title":"Theor. Chem.\nAcc."},{"key":"2026092408074320200_cit61","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1002\/wcms.81","article-title":"The ORCA program\nsystem","volume":"2","author":"Neese","year":"2012","journal-title":"Wiley Interdiscip. Rev.:Comput. Mol.\nSci."},{"key":"2026092408074320200_cit62","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.70019","article-title":"Software update:\nthe ORCA program system\u2500version 6.0","volume":"15","author":"Neese","year":"2025","journal-title":"Wiley Interdiscip. Rev.:Comput. Mol. 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