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The electron-pair density distribution of the 1,3Πu excited states of H2

The non-monotonic behavior of the electron repulsion energy and the inter-electronic distance, as a function of the internuclear separation, in the 3πu excited state of the hydrogen molecule has been assessed by explicit calculation and analysis of the electron-pair density distribution functions from high level ab initio full configuration interaction wave functions, for both the 3πu and the 1πu states. Additionally, Hund’s rule as applied to these two states has been accounted for in terms of simple electronic shielding effects induced by wave function antisymmetrization

This research has been funded by Euskal Herriko Unibertsitatea (the Univer- sity of the Basque Country), Eusko Jaurlaritza (the Basque Government) and the Spanish Office of Science and Technology (MINECO CTQ2014-52525-P)

NRC Research Press

Manager: Ministerio de Economía y Competitividad (Espanya)
Author: Mercero, J. M.
Rodríguez-Mayorga, M.
Rodríguez Mayorga, Mauricio
Matito i Gras, Eduard
Lopez, Xabier
Ugalde, Jesús M.
Date: 2016 July 10
Abstract: The non-monotonic behavior of the electron repulsion energy and the inter-electronic distance, as a function of the internuclear separation, in the 3πu excited state of the hydrogen molecule has been assessed by explicit calculation and analysis of the electron-pair density distribution functions from high level ab initio full configuration interaction wave functions, for both the 3πu and the 1πu states. Additionally, Hund’s rule as applied to these two states has been accounted for in terms of simple electronic shielding effects induced by wave function antisymmetrization
This research has been funded by Euskal Herriko Unibertsitatea (the Univer- sity of the Basque Country), Eusko Jaurlaritza (the Basque Government) and the Spanish Office of Science and Technology (MINECO CTQ2014-52525-P)
Format: application/pdf
Document access: http://hdl.handle.net/10256/17002
Language: eng
Publisher: NRC Research Press
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1139/cjc-2016-0203
info:eu-repo/semantics/altIdentifier/issn/0008-4042
info:eu-repo/semantics/altIdentifier/eissn/1480-3291
info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P/ES/FUNCIONALES DFT PARA EL CALCULO DE PROPIEDADES OPTICAS NO LINEALES/
Rights: Tots els drets reservats
Subject: Electrons -- Distribució
Electron distribution
Química de l’estat excitat
Excited state chemistry
Title: The electron-pair density distribution of the 1,3Πu excited states of H2
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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