The prediction of vibrational frequencies of inorganic molecules using density functional theory

被引:178
作者
Bytheway, I [1 ]
Wong, MW
机构
[1] Univ Queensland, Dept Chem, Brisbane, Qld 4072, Australia
[2] Natl Univ Singapore, Dept Chem, Singapore 119260, Singapore
基金
澳大利亚研究理事会;
关键词
D O I
10.1016/S0009-2614(97)01281-5
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
Vibrational frequencies for 50 inorganic molecules (511 frequencies) have been calculated using the S-VWN (LSDA), B-LYP and B3-LYP functionals in conjunction with either the 6-311G* basis set or the LANL2DZ effective core potential (ECP). All methods yielded reasonable agreement with experiment, with overall root mean square errors from the 6-311G* calculations (38-39 cm(-1)) being slightly smaller than the LANL2DZ results (44-47 cm(-1)). Results obtained using the 6-31G* basis set suggest that the larger RMS values obtained for the LANL2DZ calculations can be attributed to the ECP appproximation. (C) 1998 Elsevier Science B.V.
引用
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页码:219 / 226
页数:8
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