THE EFFECT OF ELECTRON CORRELATION ON THE STRUCTURE AND PROPERTIES OF THE BENZENIUM ION

被引：24

作者：

HOWARD, ST ^{[1
]}

WOZNIAK, K ^{[1
]}

机构：

[1] UNIV WARSAW,DEPT CHEM,PL-02093 WARSAW,POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 212卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)87098-N

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：

Ab initio restricted Hartree-Fock (RHF) calculations which incorporate electron correlation via Moller-Plesset theory are presented for the isoelectronic species benzene and benzenium, (C6H7)+. Significant geometrical differences are found between this study and the results of previous studies at the RHF level. The proton affinity of benzene is predicted to be 184.6 kcal mol-1, in excellent agreement with experiment. A limited potential surface study predicts protonation at a single carbon atom site. Various one-electron properties are reported for the predicted equilibrium structures.

引用

页码：1 / 4

页数：4

共 9 条

[1] ABINITIO SCF COMPUTATIONS ON BENZENE AND BENZENIUM ION USING A LARGE CONTRACTED GAUSSIAN BASIS SET [J].