Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction

Arindam Chakraborty, Donald G. Truhlar, Joel M. Bowman, Stuart Carter

Research output: Contribution to journalArticle

43 Scopus citations

Abstract

The converged rovibrational energies and partition function for methane were discussed using vibration-rotational configuration interaction. It was found that the configuration state functions were product of ground-state occupied and virtual modals obtained using the vibrational self-consistent field method. It was observed that the partition function was used to test the harmonic oscillator approximation and the separable-rotation approximation. A separable-rotation approximation that was accurate within 2% from 100 to 1000 K was also presented.

Original languageEnglish (US)
Pages (from-to)2071-2084
Number of pages14
JournalJournal of Chemical Physics
Volume121
Issue number5
DOIs
StatePublished - Aug 1 2004
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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