Core-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules
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Universidade Federal de Minas Gerais
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Artigo de periódico
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A previous theory of separation of motions of core and valence fractions of electrons in a molecule [J. R. Mohallem et al., Chem. Phys. Lett. 501, 575 (2011)] is invoked as basis for the useful concept of Atoms-in-Molecules (AIM) in the stockholder scheme. The output is a new tool for the analysis of the chemical bond that identifies core and valence electron density fractions (core-valence stockholder AIM (CVSAIM)). One-electron effective potentials for each atom are developed, which allow the identification of the parts of the AIM which move along with the nuclei (cores). This procedure results in a general method for obtaining effective masses that yields accurate non-adiabatic corrections to vibrational energies, necessary to attain cm−1 accuracy in molecular spectroscopy. The clear-cut determination of the core masses is exemplified for either homonuclear (
, H2) or heteronuclear (HeH+, LiH) molecules. The connection of CVSAIM with independent physically meaningful quantities can resume the question of whether they are observable or not.
Abstract
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Química quântica, Moléculas
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Quantum chemistry, Bond analysis, Nonadiabatic corrections
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https://pubs.aip.org/aip/jcp/article/146/19/194103/195671/Core-valence-stockholder-AIM-analysis-and-its