CALCULATION OF PROTON AFFINITIES USING THE G2(MP2,SVP) PROCEDURE

被引：182

作者：

SMITH, BJ ^{[1
]}

RADOM, L ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 17期

关键词：

D O I：

10.1021/j100017a028

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 G2(MP2,SVP) method, which uses an additivity scheme similar to that of G2(MP2) but with QCISD(T) contributions calculated using the split-valence plus polarization 6-31G(d) basis in place of the 6-311G(d,p) basis, is shown to reproduce proton affinities for a set of reference molecules to within the G2 target accuracy of 10 kJ mol(-1) but at significantly lower computational cost. Application to additional systems leads to the suggestion that the experimental proton affinities of methyl vinyl ether, ethyl cyanide, and hydrogen isocyanide may need revision.

引用

页码：6468 / 6471

页数：4

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