THE FOCK-SPACE COUPLED-CLUSTER METHOD - ELECTRON-AFFINITIES OF THE 5 HALOGEN ELEMENTS WITH CONSIDERATION OF TRIPLE EXCITATIONS

被引：19

作者：

HUGHES, SR

KALDOR, U

机构：

[1] School of Chemistry, Tel Aviv University

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 09期

关键词：

D O I：

10.1063/1.465820

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 Fock-space coupled-cluster method with single and double excitations (CCSD or SUB2) is applied to the calculation of the electron affinities of all five halogen elements, F-At. Excellent agreement with experiment is obtained, the average error being 0.04 eV. The inclusion of triple excitations for F and Cl spoils the agreement. Comparison with other methods is made.

引用

页码：6773 / 6776

页数：4

共 53 条

[1] ACCURATE NUMERICAL ORBITAL MBPT/CC STUDY OF THE ELECTRON-AFFINITY OF FLUORINE AND THE DISSOCIATION-ENERGY OF HYDROGEN-FLUORIDE [J].