A study of sulphur-containing molecules using Hartree-Fock, MP2 and DFT (hybrid) methodologies

被引:45
作者
Altmann, JA [1 ]
Handy, NC [1 ]
Ingamells, VE [1 ]
机构
[1] UNIV CAMBRIDGE,DEPT CHEM,CAMBRIDGE CB2 1EW,ENGLAND
关键词
D O I
10.1080/00268979709482104
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
The performance is examined of the B3P86 hybrid exchange-correlation function for a set of 21 sulphur-containing molecules. Optimized geometries, harmonic frequencies and mean molecular polarizabilities are presented, and compared with calculations to the Hartree-Fock and MP2 levels of theory, and with appropriate experimental results. The hybrid functional predicts geometries at a level comparable with the MP2 results; harmonic frequencies are in closer agreement with experimental results than either MP2 or Hartree-Fock method; mean molecular polarizabilities predicted by the hybrid functional appear to be substantially closer to experiment than those calculated by either of the other two methods.
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页码:339 / 352
页数:14
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