ABINITIO STUDY OF NO2 .2. NONADIABATIC COUPLING BETWEEN THE 2 LOWEST 2A' STATES AND THE CONSTRUCTION OF A DIABATIC REPRESENTATION

被引：141

作者：

HIRSCH, G ^{[1
]}

BUENKER, RJ ^{[1
]}

PETRONGOLO, C ^{[1
]}

机构：

[1] UNIV SASSARI,DEPARTIMENTO CHIM,I-07100 SASSARI,ITALY

来源：

MOLECULAR PHYSICS | 1990年 / 70卷 / 05期

关键词：

D O I：

10.1080/00268979000101391

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：

We report ab initio MRD-CI calculations for the two lowest2A’ states (2A1 and 2B2) of the NO2 molecule. A diabatic representation has been obtained by transforming the adiabatic CI wavefunctions in such a way that the resulting states have equal diagonal terms for the dipole moments perpendicular to the bisector of the bond angle. The method is tested for three different cross-sections of the potential-energy surfaces and is found to yield the desired small and constant coupling elements in the diabatic basis, even in the region of the conical intersection itself. © 1990 Taylor & Francis Ltd.

引用

页码：835 / 848

页数：14

共 37 条

[1] ELECTRONIC-TRANSITIONS IN THE ION-MOLECULE REACTION (AR++H2]--]AR+H2+)-]ARH++H [J].