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http://hdl.handle.net/1843/64687| Type: | Artigo de Periódico |
| Title: | Core-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules |
| Authors: | Paulo Henrique Ribeiro Amaral José Rachid Mohallem |
| Abstract: | 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. |
| Subject: | Química quântica Moléculas |
| language: | eng |
| metadata.dc.publisher.country: | Brasil |
| Publisher: | Universidade Federal de Minas Gerais |
| Publisher Initials: | UFMG |
| metadata.dc.publisher.department: | ICX - DEPARTAMENTO DE FÍSICA |
| Rights: | Acesso Restrito |
| metadata.dc.identifier.doi: | https://doi.org/10.1063/1.4983394 |
| URI: | http://hdl.handle.net/1843/64687 |
| Issue Date: | 2017 |
| metadata.dc.url.externa: | https://pubs.aip.org/aip/jcp/article/146/19/194103/195671/Core-valence-stockholder-AIM-analysis-and-its |
| metadata.dc.relation.ispartof: | The Journal of Chemical Physics |
| Appears in Collections: | Artigo de Periódico |
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