Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/95251
Title: The prediction of vibrational frequencies of inorganic molecules using density functional theory
Authors: Bytheway, I.
Wong, M.W. 
Issue Date: 16-Jan-1998
Citation: Bytheway, I.,Wong, M.W. (1998-01-16). The prediction of vibrational frequencies of inorganic molecules using density functional theory. Chemical Physics Letters 282 (3-4) : 219-226. ScholarBank@NUS Repository.
Abstract: 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.
Source Title: Chemical Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/95251
ISSN: 00092614
Appears in Collections:Staff Publications

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