BORON DIMER - DISSOCIATION-ENERGY AND IONIZATION-POTENTIALS

被引：22

作者：

DEUTSCH, PW ^{[1
]}

CURTISS, LA ^{[1
]}

POPLE, JA ^{[1
]}

机构：

[1] CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 174卷 / 01期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(90)85322-4

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：

An ab initio molecular orbital study at the G1 level of theory has been carried out on B2 and B+2. The dissociation energy of the 3Σ-g ground state of B2 is calculated to be 2.71 eV. The adiabatic ionization potentials of B2 to B+2 (2Σ+g) and B+2 (2Πu) are 8.99 and 9.27 eV, respectively. Comparison is made to recent theoretical and experimental studies of these quantities. © 1990.

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页码：33 / 36

页数：4

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