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“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 14609
School of Nano Science
  Title:   Extending the Domain-Averaged Exchange-Correlation Energies Within the Context of the MC-QTAIM: Tracing Subtle Variations Induced by Isotope Substitution
  Author(s): 
1 . Mohammad Goli
2 . Shant Shahbazian
  Status:   Published
  Journal: Chem.Phys.Chem
  No.:  23
  Vol.:  17
  Year:  2016
  Pages:   3875
  Publisher(s):   Wiley-VCH Verlag GmbH & Co.
  Supported by:  IPM
  Abstract:
Recently, it has been demonstrated that the domain-averaged exchange-correlation energies, Vxc, are capable of tracing the covalent character of atom-atom interactions unequivocally and thus pave the way for detailed bonding analysis within the context of the quantum theory of atoms in molecules (QTAIM) [M. Garcia-Revilla, E. Francisco, P.L. Popelier, A. Martin Pendas, ChemPhysChem 2013, 14, 1211-1218]. Herein, the concept of Vxc is extended within the context of the newly developed multicomponent QTAIM (MC-QTAIM). The extended version, inline image , is capable of analyzing nonadiabatic wavefunctions and thus is sensitive to the mass of nuclei and can trace "locally" the subtle electronic variations induced by isotope substitution.To demonstrate this capability in practice, ab-initio 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 inline image and it emerged that for the hydrogen-carbon bond, the inline image was distinct for each isotopic composition and varied in line with chemical expectations. Indeed, the introduction of inline image paves the way for the investigation of vast numbers of structural and kinetic isotope effects within the context of the MC-QTAIM.

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