THE PREDICTION OF RAMAN-SPECTRA BY DENSITY-FUNCTIONAL THEORY - PRELIMINARY FINDINGS

被引:53
作者
JOHNSON, BG [1 ]
FLORIAN, J [1 ]
机构
[1] CHARLES UNIV,INST PHYS,CR-12116 PRAGUE 2,CZECH REPUBLIC
关键词
D O I
10.1016/0009-2614(95)01186-9
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We 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 N-2, 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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收藏
页码:120 / 125
页数:6
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