{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T22:42:06Z","timestamp":1760395326335,"version":"build-2065373602"},"reference-count":45,"publisher":"Wiley","issue":"23","license":[{"start":{"date-parts":[[2016,10,25]],"date-time":"2016-10-25T00:00:00Z","timestamp":1477353600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2016,12,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Recently, it has been demonstrated that the domain\u2010averaged exchange\u2010correlation energies, <jats:italic>V<\/jats:italic><jats:sup>xc<\/jats:sup>, are capable of tracing the covalent character of atom\u2013atom interactions unequivocally and thus pave the way for detailed bonding analysis within the context of the quantum theory of atoms in molecules (QTAIM) [M. Garc\u00eda\u2010Revilla, E. Francisco, P.\u2005L. Popelier, A. Mart\u00edn\u2005Pend\u00e1s, <jats:italic>ChemPhysChem<\/jats:italic> <jats:bold>2013<\/jats:bold>, <jats:italic>14<\/jats:italic>, 1211\u20131218]. Herein, the concept of <jats:italic>V<\/jats:italic><jats:sup>xc<\/jats:sup> is extended within the context of the newly developed multicomponent QTAIM (MC\u2010QTAIM). The extended version, <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc201600986-math-0001.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc201600986:cphc201600986-math-0001\"\/>\n, is capable of analyzing nonadiabatic wavefunctions and thus is sensitive to the mass of nuclei and can trace \u201clocally\u201d the subtle electronic variations induced by isotope substitution. To demonstrate this capability in practice, ab\u2005initio nonadiabatic wavefunctions for three isotopically substituted hydrogen cyanide molecules, in which the hydrogen nucleus was assumed to be a proton, deuterium, or tritium, were derived. The resulting wavefunctions were then used to compute <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc201600986-math-0002.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc201600986:cphc201600986-math-0002\"\/>\n and it emerged that for the hydrogen\u2013carbon bond, the <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc201600986-math-0003.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc201600986:cphc201600986-math-0003\"\/>\n was distinct for each isotopic composition and varied in line with chemical expectations. Indeed, the introduction of <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc201600986-math-0004.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc201600986:cphc201600986-math-0004\"\/>\n paves the way for the investigation of vast numbers of structural and kinetic isotope effects within the context of the MC\u2010QTAIM.<\/jats:p>","DOI":"10.1002\/cphc.201600986","type":"journal-article","created":{"date-parts":[[2016,10,25]],"date-time":"2016-10-25T03:36:44Z","timestamp":1477366604000},"page":"3875-3880","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Extending the Domain\u2010Averaged Exchange\u2010Correlation Energies Within the Context of the MC\u2010QTAIM: Tracing Subtle Variations Induced by Isotope Substitution"],"prefix":"10.1002","volume":"17","author":[{"given":"Mohammad","family":"Goli","sequence":"first","affiliation":[{"name":"School of Nano Science Institute for Research in Fundamental Sciences (IPM)  Tehran 19395-5531 Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shant","family":"Shahbazian","sequence":"additional","affiliation":[{"name":"Department of Physics Shahid Beheshti University, G. 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