Theoretical ab initio study of O-H vibrational band in gas-phase glycine conformers

V. Alexandrov, S. Stepanian, L. Adamowicz

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

The O-H vibrational band has been theoretically studied for the two most stable glycine conformers utilizing our variable effective mass approach. The stretching frequencies of the O-H bond of the most stable gas-phase glycine conformers were predicted. Analytical expressions for the Hamiltonian matrix elements of the vibrational problem were derived. A functional fit to the potential energy term was obtained based on the electronic energies calculated at different O-H bond distances at the MP2 level of theory. The calculated O-H stretching frequencies are in good agreement with the low-temperature IR spectroscopic data.

Original languageEnglish (US)
Pages (from-to)110-120
Number of pages11
JournalChemical Physics Letters
Volume291
Issue number1-2
DOIs
StatePublished - Jul 10 1998

ASJC Scopus subject areas

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

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