The prediction of Raman spectra by density functional theory. Preliminary findings
1995; Elsevier BV; Volume: 247; Issue: 1-2 Linguagem: Inglês
10.1016/0009-2614(95)01186-9
ISSN1873-4448
AutoresBenny G. Johnson, Jan Florián,
Tópico(s)Spectroscopy and Laser Applications
ResumoWe report the first calculations of Raman vibrational intensities by density functional theory, implemented within the Q-Chem program. Local (S-VWN) and gradient-corrected (B-LYP) DFT results are compared with experimental and Hartree-Fock results for the N2, HF and C2H6 molecules. Preliminary indications are that local DFT compares less favorably to experiment than either Hartree-Fock or gradient-corrected DFT. The Hartree-Fock and B-LYP results are generally similar except for the HF molecule, where B-LYP is somewhat better. For all methods, best results were obtained by augmenting the basis set with diffuse polarization functions.
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