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

Da W. Zhang, Ming L. Wang, John 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

Fingerprint

Inelastic scattering
glycine
Glycine
Hydrogen
hydrogen atoms
inelastic scattering
Rigid rotors
Atoms
rigid rotors
Potential energy surfaces
rotational states
Discrete Fourier transforms
transition probabilities
potential energy
Scattering
Geometry
energy
hydrogen
geometry
scattering

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio quantum dynamics study of rotationally inelastic scattering of glycine by hydrogen atom. / Zhang, Da W.; Wang, Ming L.; Zhang, John.

In: Journal of Chemical Physics, Vol. 118, No. 6, 08.02.2003, p. 2716-2722.

Research output: Contribution to journalArticle

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