AN EVALUATION OF THE PERFORMANCE OF DENSITY-FUNCTIONAL THEORY, MP2, MP4, F4, G2(MP2) AND G2 PROCEDURES IN PREDICTING GAS-PHASE PROTON AFFINITIES

被引：143

作者：

SMITH, BJ ^{[1
]}

RADOM, L ^{[1
]}

机构：

[1] AUSTRALIAN NATL UNIV,RES SCH CHEM,CANBERRA,ACT 0200,AUSTRALIA

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 231卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(94)01273-3

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 of a variety of procedures in calculating gas-phase proton affinities has been assessed. Methods examined include density functional theory with the B-LYP and Becke3-LYP non-local functionals, second-order (MP2) and fourth-order (MP4) Moller-Plesset and fourth-order Feenberg (F4) theories, quadratic configuration interaction (QCISD(T)), G2(MP2) and G2. The MP4, F4 and QCISD(T) proton affinities when calculated with the 6-311G(d, p) basis set are not in good agreement with experiment, largely reflecting basis set inadequacies. On the other hand, excellent results are obtained with these procedures, and with G2(MP2) and G2, when the 6-311+G(3df, 2p) basis set is employed. The DFT procedures are computationally efficient and generally perform reasonably well but occasionally show large errors. Support is presented for the recent suggestion, based on G2 calculations, of a downward revision in the proton affinity of isobutene.

引用

页码：345 / 351

页数：7

共 25 条

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