Quantum-Monte Carlo study of rovibrational states of molecular systems

被引：15
|
作者：
Prudente, FV [1 ]
Acioli, PH [1 ]
机构：
[1] Univ Brasilia, Inst Fis, BR-70910900 Brasilia, DF, Brazil
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 302卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(99)00152-9
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 novel procedure to calculate the excited rovibrational energy levels of quantum-molecular systems based on the correlation-function quantum-Monte Carlo (CFQMC) method is proposed. The procedure utilizes rotating wavefunctions as the trial basis in the CFQMC method. We test the present methodology in two low-dimensional systems: a rotating harmonic oscillator and rotating Morse potential. Comparisons are made with numerical 'exact' results and they are shown to be accurate. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：249 / 254
页数：6
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