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Calculation of absorption and resonance Raman cross sections of ClO 2 in the gas‐phase and in solution: including Duschinsky effects
Author(s) -
Dehestani M.
Publication year - 2009
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2193
Subject(s) - raman spectroscopy , chemistry , resonance (particle physics) , absorption spectroscopy , spectral line , formalism (music) , cyclohexane , ab initio , excitation , ab initio quantum chemistry methods , atomic physics , molecular physics , molecule , analytical chemistry (journal) , physics , optics , quantum mechanics , art , musical , organic chemistry , visual arts , chromatography
The time‐correlation function formalism has been used to calculate resonance Raman cross sections, excitation profiles, and electronic absorption spectra of the OClO molecule in the gas‐phase and in different solvents like cyclohexane, chloroform, and water. The multidimensional time domain integrals that arise in these calculations have been evaluated for the case in which an X 2 B 1 Ã 2 A 1 electronic transition takes place between displaced‐distorted‐rotated harmonic potential energy surfaces. Ab initio calculations have been performed to provide the spectroscopic constants required for the evaluation of these integrals. The calculated absorption spectra and resonance Raman cross sections have been compared with the experimental results. Copyright © 2009 John Wiley & Sons, Ltd.