Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules

Yusuke Ootani, Tetsuya Taketsugu

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

An ab initio molecular dynamics approach is combined with the semiclassical tunneling method of Makri and Miller, which is applied to estimations of tunneling splitting in the umbrella inversion of ammonia and the intramolecular hydrogen transfer in malonaldehyde. In the application to malonaldehyde, effects of multidimensionality are examined by assigning quantum zero-point energies only to significant vibrational modes and changing the amount of energy given to other degrees of freedom. The calculated tunneling splitting values are in good agreement with the corresponding experimental values for both molecules.

Original languageEnglish
Pages (from-to)60-65
Number of pages6
JournalJournal of Computational Chemistry
Volume33
Issue number1
DOIs
Publication statusPublished - 2012 Jan 5

Keywords

  • ab initio molecular dynamics
  • intramolecular hydrogen transfer in malonaldehyde
  • tunneling splitting

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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