Fundamental absorption frequency from quasi-classical direct ab initio molecular dynamics

Diatomic molecule

Misako Aida, Michel Dupuis

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

A new approach is proposed to extract the fundamental absorption frequency from classical molecular dynamics simulation in which the oscillator amplitude is specified by setting the total energy equal to the harmonic zero-point energy. This approach is applied to D 2 molecule. The fundamental absorption frequency and the anharmonic constant of D 2, obtained from the quasi-classical direct ab initio molecular dynamics simulation method with the full Configuration Interaction level of theory with the aug-cc-pVTZ basis set, compare well with the experimentally observed values.

Original languageEnglish
Pages (from-to)170-174
Number of pages5
JournalChemical Physics Letters
Volume401
Issue number1-3
DOIs
Publication statusPublished - Jan 1 2005

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diatomic molecules
Molecular dynamics
molecular dynamics
Molecules
zero point energy
Computer simulation
configuration interaction
simulation
oscillators
harmonics
molecules
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Fundamental absorption frequency from quasi-classical direct ab initio molecular dynamics : Diatomic molecule. / Aida, Misako; Dupuis, Michel.

In: Chemical Physics Letters, Vol. 401, No. 1-3, 01.01.2005, p. 170-174.

Research output: Contribution to journalArticle

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