BROKEN ORBITAL SYMMETRY STUDY OF LOW-LYING EXCITED AND N1S IONIZED STATES OF PYRAZINE

被引：40

作者：

CANUTO, S

GOSCINSKI, O

ZERNER, M

机构：

[1] Deprtment of Quantum Chemistry, Uppsala University

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 68卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)80108-6

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：

Ab initio ΔESCF calculations of the low-lying n-π* and π-π* transitions in pyrazines are reported with D2h and C2v symmetry adapted molecular orbitals. The use of broken orbital symmetry is essential for interpreting the emission properties of pyrazine at the computational level used. The energy of the Nis orbital is calculated using these two symmetry constraints with C2v orbitals leading to results in better agreement with experiment. © 1979.

引用

页码：232 / 236

页数：5

共 42 条

[1]

ADAMS WH, 1963, PHYS REV, V127, P1650

[2]

ALMLOF JS, IBM RES LABORATORY

[3] LOCALIZED AND DELOCALIZED 1S HOLE STATES OF O2+ MOLECULAR ION [J].