VARIATIONAL CALCULATION OF THE RO-VIBRATIONAL STATES OF NA3+

被引：15
|
作者：
WANG, F
VONNAGYFELSOBUKI, EI
机构：
[1] Department of Chemistry, The University of Newcastle, Callaghan, NSW
来源：
MOLECULAR PHYSICS | 1992年 / 77卷 / 06期
关键词：
D O I：
10.1080/00268979200103071
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：
An ab initio variational ro-vibration calculation has been performed for the ground electronic state of Na3+. A discrete potential energy surface was generated using the configuration interaction ansatz, within the frozen-core approximation. An analytical surface was generated from a Pade approximate expansion, which utilized a Dunham expansion variable. The force field was embedded in the Eckart Watson Hamiltonian from which ro-vibrational wavefunctions and eigenenergies were variationally calculated for the low-lying ro-vibrational states.
引用
收藏
页码：1197 / 1207
页数：11
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