ABINITIO STUDY OF NO2 .3. POTENTIAL-ENERGY FUNCTIONS FOR THE 2 LOWEST 2A' STATES IN BOTH THE DIABATIC AND ADIABATIC REPRESENTATIONS

被引：66

作者：

HIRSCH, G ^{[1
]}

BUENKER, RJ ^{[1
]}

PETRONGOLO, C ^{[1
]}

机构：

[1] UNIV SIENA,DIPARTMENTO CHIM,I-53100 SIENA,ITALY

来源：

MOLECULAR PHYSICS | 1991年 / 73卷 / 05期

关键词：

D O I：

10.1080/00268979100101791

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：

Three-dimensional polynomial fits to ab initio CI potential surfaces computed for the two lowest electronic states of the NO2 molecule are reported in both the adiabatic and diabatic representations. Structural and spectroscopic parameters resulting from the calculated surfaces are found to be in good agreement with known experimental data. In addition, various energy contour diagrams are presented to aid in the visualization of the conical intersection which characterizes these two potential surfaces and is widely thought to be largely responsible for the chaotic appearance of the NO2 spectrum.

引用

页码：1085 / 1099

页数：15

共 27 条

[1] SYMMETRY-BREAKING IN THE NO2 SIGMA-RADICAL - CONSTRUCTION OF THE 2A1-STATE AND 2B2-STATE WITH CS SYMMETRY COMPLETE ACTIVE SPACE SELF-CONSISTENT-FIELD WAVE-FUNCTIONS [J].