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- W2151236125 abstract "Abstract 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" @default.
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- W2151236125 title "Investigation of the frequency-dispersion effects on the Raman spectra of small polyenes" @default.
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- W2151236125 doi "https://doi.org/10.1002/qua.10270" @default.
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