The Fourier Grid Hamiltonian Method for Calculating Vibrational Energy Levels of Triatomic Molecules

被引：5
作者：
Sarkar, Pranab [1 ]
Ahamed, Basir [1 ,2 ]
机构：
[1] Visva Bharati Univ, Dept Chem, Santini Ketan 731235, W Bengal, India
[2] Krishnath Coll, Dept Phys, Berhampur 742101, W Bengal, India
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2011年 / 111卷 / 10期
关键词：
FGH method; vibrational energy levels; triatomic molecules; BOUND-STATE EIGENVALUES; SCHRODINGER-EQUATION; REPRESENTATIONS; EIGENFUNCTIONS; DISSOCIATION; FORMULATION; DYNAMICS; LANCZOS; FIELD;
D O I：
10.1002/qua.22547
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：
The Fourier grid Hamiltonian method for calculating vibrational energy levels of triatomic molecules is presented. We have used direct product basis functions obtained from the Fourier grid Hamiltonian method for one-dimensional Schrodinger equation for radial coordinates and the associated Legendre polynomial for angular coordinate. The resulting matrix is diagonalized by using Lanczos method. The method is tested for the calculation of vibrational energy levels of H2O and MgH2 molecules. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 2268-2274, 2011
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页码：2268 / 2274
页数：7
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