AB-INITIO STUDY OF THE POTENTIAL CURVES FOR CO (X(1)SIGMA(+)), CH (X(2)PI) AND OH (X(2)II)

被引：1

作者：

BITTEREROVA, M

BISKUPIC, S

LISCHKA, H

KLIMO, V

机构：

[1] UNIV VIENNA, INST THEORET CHEM & STRAHLENCHEM, A-1090 VIENNA, AUSTRIA

[2] SLOVAK ACAD SCI, INST POLYMER, CS-84236 BRATISLAVA, SLOVAKIA

来源：

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 1994年 / 59卷 / 06期

关键词：

D O I：

10.1135/cccc19941241

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Calculations on spectroscopic properties of the diatomic systems CO, CH, and OH have been carried out by the multiconfiguration SCF, single reference and multireference single and double excitation Cl, and average coupled pair functional methods. An evaluation of the different theoretical approaches is performed in order to get better insight into the selection of appropriate procedures for the calculation of the potential energy surface of the H + CO system.

引用

页码：1241 / 1250

页数：10

共 35 条

[1] THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2 [J].