Ab initio quantum dynamics study of rotationally inelastic scattering of glycine by hydrogen atom

Da W. Zhang, Ming L. Wang, J. Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

A three-dimensional rotationally inelastic scattering model for hydrogen-glycine was established in which the glycine is treated as a rigid rotor with geometries fixed at its energy minimum. A three-dimensional potential energy surface was constructed based on the local numerical fitting of energy points obtained from a B3YLP DFT calculation. Time-dependent quantum scattering calculations were carried out and state-to-state rotational transition probability was obtained.

Original languageEnglish (US)
Pages (from-to)2716-2722
Number of pages7
JournalJournal of Chemical Physics
Volume118
Issue number6
DOIs
StatePublished - Feb 8 2003

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ASJC Scopus subject areas

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

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