Open AccessTheoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems
Author(s) -
Marek J. Wójcik,
Marek Boczar,
Łukasz Boda
Publication year - 2012
Publication title -
journal of atomic molecular and optical physics
Language(s) - English
Resource type - Journals
eISSN - 1687-9236
pISSN - 1687-9228
DOI - 10.1155/2012/985490
Subject(s) - chemistry , excited state , fermi resonance , anharmonicity , tropolone , potential energy , resonance (particle physics) , atomic physics , quantum tunnelling , overtone , molecular physics , infrared spectroscopy , spectral line , physics , condensed matter physics , quantum mechanics , organic chemistry
Theoretical model for vibrational interactions in the hydrogen-bonded benzoic acid dimer is presented. The model takes into account anharmonic-type couplings between the high-frequency O–H and the low-frequency O⋯O stretching vibrations in two hydrogen bonds, resonance interactions between two hydrogen bonds in the dimer, and Fermi resonance between the O–H stretching fundamental and the first overtone of the O–H in-plane bending vibrations. The model is used for theoretical simulation of the O–H stretching IR absorption bands of benzoic acid dimers in the gas phase in the first excited singlet state. Ab initio CIS and CIS(D)/CIS/6-311
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