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Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective.

Authors
  • Jara-Cortés, Jesús1
  • Guevara-Vela, José Manuel2
  • Martín Pendás, Ángel2
  • Hernández-Trujillo, Jesús1
  • 1 Departamento de Física y Química Teórica, Facultad de Química, UNAM, México City, 04510, México.
  • 2 Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006, Oviedo, Spain. , (Spain)
Type
Published Article
Journal
Journal of Computational Chemistry
Publisher
Wiley (John Wiley & Sons)
Publication Date
May 15, 2017
Volume
38
Issue
13
Pages
957–970
Identifiers
DOI: 10.1002/jcc.24769
PMID: 28266036
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

This work provides a novel interpretation of elementary processes of photophysical relevance from the standpoint of the electron density using simple model reactions. These include excited states of H2 taken as a prototype for a covalent bond, excimer formation of He2 to analyze non-covalent interactions, charge transfer by an avoided crossing of electronic states in LiF and conical interesections involved in the intramolecular scrambling in C2 H4 . The changes of the atomic and interaction energy components along the potential energy profiles are described by the interacting quantum atoms approach and the quantum theory of atoms in molecules. Additionally, the topological analysis of one- and two-electron density functions is used to explore basic reaction mechanisms involving excited and degenerate states in connection with the virial theorem. This real space approach allows to describe these processes in a unified way, showing its versatility and utility in the study of chemical systems in excited states. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

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