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Investigation of the frequency‐dispersion effects on the Raman spectra of small polyenes
Author(s) -
Quinet Olivier,
Champagne Benoît
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10270
Subject(s) - polarizability , raman spectroscopy , dispersion (optics) , chemistry , spectral line , depolarization ratio , molecular physics , atomic physics , molecule , physics , quantum mechanics , organic chemistry
The time‐dependent Hartree–Fock scheme is applied for determining the frequency‐dependent Raman intensities of C 2 n H 2 n +2 molecules with n = 1–3. This analytic scheme, recently developed and implemented in the GAMESS program (Quinet, O.; Champagne, B. J Chem Phys 2001, 115, 6293), takes advantage of the 2 n + 1 rule to express the polarizability derivatives in terms of first‐order derivatives. It is found that including frequency dispersion strongly modifies the intensity activy coefficients of many vibrational normal modes and therefore changes the aspect of the spectra. On the other hand, the depolarization ratio is much less frequency dependent. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002