A THEORETICAL-ANALYSIS OF THE LOWEST EXCITED-STATES IN HNO/NOH AND HPO/POH

被引：38

作者：

LUNA, A

MERCHAN, M

ROOS, BO

机构：

[1] UNIV VALENCIA,DEPT QUIM FIS,E-46100 BURJASSOT,SPAIN

[2] CHEM CTR LUND,DEPT THEORET CHEM,S-22100 LUND,SWEDEN

来源：

CHEMICAL PHYSICS | 1995年 / 196卷 / 03期

关键词：

D O I：

10.1016/0301-0104(95)00092-3

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：

A theoretical study has been performed on the ground and two lowest excited states of the HNO/NOH and HPO/POH systems. Full geometry optimization was made for all states using the CASSCF method with dynamic correlation effects accounted for by second order perturbation theory (CASPT2). The computed vertical and adiabatic transition energies are in agreement with available experimental data.

引用

页码：437 / 445

页数：9

共 64 条

[1] MULTICONFIGURATIONAL 2ND-ORDER PERTURBATION-THEORY - A TEST OF GEOMETRIES AND BINDING-ENERGIES [J].