Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 122, Issue 7, Pages 1916-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.7b12556
Keywords
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Funding
- Spanish MINECO/FEDER [CTQ2014-52525-P, CTQ2017-85341-P, CTQ2015-67608-P, CTQ2015-67660-P, EUIN2017-88605]
- Basque Country Consolidated Group Project [IT588-13]
- Generalitat de Catalunya [2014SGR931]
- FEDER (European fund for Regional Development) [UNGI10-E10-801]
- Spanish Ministry of Education, Culture and Sports [FPU-2013/00176]
- Spanish Ministry of Economy, Industry and Competitiveness (MINECO) [BES-2015-072734]
- Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional)
- Generalitat de Catalunya (ICREA Academia prize)
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The chemical formation process has been studied from relaxation holes, Delta h(u), resulting from the difference between the radial intracule density and the nonrelaxed counterpart, which is obtained from atomic radial intracule densities and the pair density constructed from the overlap of the atomic densities. Oh(u) plots show that the internal reorganization of electron pairs prior to bond formation and the covalent bond formation from electrons in separate atoms are completely recognizable processes from the shape of the relaxation hole, Delta h(u). The magnitude of Delta h(u), the shape of Delta h(u) for all u R-eq, and the distance between the minimum and the maximum in Delta h(u) provide further information about the nature of the chemical bond formed. A computational affordable approach to calculate the radial intracule density from approximate pair densities has been also suggested, paving the way to study electron-pair distributions in larger systems.
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