Generalized Van Vleck perturbation theory study of chlorine monoxide

Timothy J Dudley, Jesse J. Howard, Mark R. Hoffmann

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The second order generalized Van Vleck perturbation (GVVPT2) variant of multireference perturbation theory for molecular electronic structure theory was used to study the ground and first excited states of the atmospherically important molecule chlorine monoxide (ClO). Unlike multiconfigurational self-consistent field (MCSCF) results, GVVPT2 shows that the A 2Π state has a local minimum, in agreement with experiment. This study supports the growing evidence that GVVPT2 can be used to study complex electronic structures, including those involving excited states and radicals.

Original languageEnglish (US)
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
Pages582-585
Number of pages4
DOIs
StatePublished - Dec 1 2012
Externally publishedYes
EventInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 - Rhodes, Greece
Duration: Sep 29 2009Oct 4 2009

Publication series

NameAIP Conference Proceedings
Volume1504
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
CountryGreece
CityRhodes
Period9/29/0910/4/09

Keywords

  • atmospheric chemistry
  • electronic structure theory
  • excited states
  • Multireference perturbation theory
  • potential energy surfaces

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