Anharmonic vibrational spectroscopy of the glycine-water complex: Calculations for ab initio, empirical, and hybrid quantum mechanics/molecular mechanics potentials

Galina M. Chaban*, R. Benny Gerber

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

68 Scopus citations

Abstract

Intermolecular hydrogen bonding in glycine-water complex was studied on vibrational spectrum using Moller-Plesset perturbation theory, empirical and quantum and mechanical mechanics potentials calculations. Anharmonicity and couplings between vibrational normal modes were calculated using vibrational self-consistent field method. Vibrational frequencies and infrared intensities were affected by hydrogen bonding interactions.

Original languageEnglish
Pages (from-to)1340-1348
Number of pages9
JournalJournal of Chemical Physics
Volume115
Issue number3
DOIs
StatePublished - 15 Jul 2001

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