A calculated (KrO2)+ ground-state potential energy surface

Ramiro Díaz, B. and Wahnón Benarroch, Perla and Sidis, V. (1993). A calculated (KrO2)+ ground-state potential energy surface. "Chemical Physics Letters", v. 212 (n. 3-4); pp. 218-222. ISSN 0009-2614. https://doi.org/10.1016/0009-2614(93)89317-B.

Description

Title: A calculated (KrO2)+ ground-state potential energy surface
Author/s:
  • Ramiro Díaz, B.
  • Wahnón Benarroch, Perla
  • Sidis, V.
Item Type: Article
Título de Revista/Publicación: Chemical Physics Letters
Date: 1993
ISSN: 0009-2614
Volume: 212
Subjects:
Freetext Keywords: Calculations; potential energy surface
Faculty: E.T.S.I. Telecomunicación (UPM)
Department: Tecnologías Especiales Aplicadas a la Telecomunicación [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Configuration interaction calculations have been undertaken in a basis of a thousand projected-valence-bond state functions for 1400 points of the (KrO2)+ ground-state potential energy surface. The calculations involve an l-dependent pseudo-potential for Kr and resort to diagonal corrections of the Hamiltonian matrix prior to CI. The computed dissociation energy (0.13 eV) is smaller than the inferred from photodissociation data (0.33 eV) and the potential surface differs in many respects from the previous empirical ones

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainPS90-009UnspecifiedUnspecifiedUnspecified

More information

Item ID: 62642
DC Identifier: http://oa.upm.es/62642/
OAI Identifier: oai:oa.upm.es:62642
DOI: 10.1016/0009-2614(93)89317-B
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 29 May 2020 11:29
Last Modified: 29 May 2020 11:29
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