ACCURATE MULTIPOLE MOMENTS FOR H-2 AND D2 INCLUDING THE EFFECTS OF ELECTRON CORRELATION AND MOLECULAR VIBRATION AND ROTATION

被引：50

作者：

KOMASA, J

THAKKAR, AJ

机构：

[1] Department of Chemistry, University of New Brunswick, Fredericton, NB

来源：

MOLECULAR PHYSICS | 1993年 / 78卷 / 04期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1080/00268979300100671

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：

Explicitly correlated Gaussian geminal wavefunctions of the valence bond type are constructed for the ground electronic state of H-2 at 11 different bond lengths between 0.8 a0 and 2.6 a0. The variational potential energy curve is parallel to and about 0.08 cm-1 above the exact one. These wavefunctions are used Lo calculate multipole moments Q(L), up to rank 10, as a function of bond length. Rovibrational averages for selected states and thermal averages for selected temperatures are reported. The effects of isotopic substitution are also considered.

引用

页码：1039 / 1046

页数：8

共 42 条

[21] IMPROVED THEORETICAL GROUND-STATE ENERGY OF HYDROGEN MOLECULE [J].