Quantum and classical study of vibrational states of H2+ and H3+ molecules

被引：6

作者：

Silva, WB ^{[1
]}

Corrêa, ED ^{[1
]}

Acioli, PH ^{[1
]}

Gargano, R ^{[1
]}

机构：

[1] Univ Brasilia, Inst Fis, BR-70919970 Brasilia, DF, Brazil

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2003年 / 95卷 / 02期

关键词：

classical normal modes; correlation function quantum Monte Carlo; (CFQMC); harmonicity and anharmonicity effects; potential energy surface;

D O I：

10.1002/qua.10665

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：

In this work, we present calculations of the vibrational energy levels of the H-2(+) and H-3(+) systems using the correlation function quantum Monte Carlo (CFQMC) and normal model analysis. The classical results are a qualitative first approximation of the normal modes. The results of the CFQMC calculations show the importance of the quantum effects as well as anharmonicity in these systems. (C) 2003 Wiley Periodicals, Inc.

引用

页码：149 / 152

页数：4

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