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Modified DVR3D for Calculation of Vibrational Spectra
Zhao Meiyu,Han Keli*,He Guozhong
Author NameAffiliationE-mail
Zhao Meiyu Center for Computational Chemistry, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023  
Han Keli* Center for Computational Chemistry, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023 klhan@ms.dicp.ac.cn 
He Guozhong Center for Computational Chemistry, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023  
Abstract:
The modified discrete variable representation for three-dimension (DVR3D) method was applied to the determination of the vibrational energy levels of the fundamental electronic state of H2S and H2O. The Hamiltonian was expressed in Jacobi coordinates and developed on a DVR basis for each internal coordinate. The angular coordinate used a DVR based on Legendre polynomials and the radial coordinates utilized a DVR based on sine basis functions. Successive diagonalization and truncation technique was used to reduce the size of the final Hamiltonian matrix to be diagonalized. Calculations were presented for H2S and H2O to demonstrate the accuracy of these algorithms.
Key words:  Discrete variable representation, Legendre polynomials, Sine basis functions, Successive diagonalization and truncation technique, Vibrational spectra
FundProject:
改进的三维分离变量表象方法计算振动光谱
赵美玉,韩克利*,何国钟
摘要:
用改进的三维分离变量表象(DVR3D)方法研究了基态电子态H2S和H2O的振动光谱.哈密顿形式在Jacobi坐标下给出,每个坐标都用一组DVR基函数表示.角度部分的DVR基组选择勒让德多项式形式,而径向坐标采用正弦函数形式.为了降低需要对角化的最终哈密顿矩阵的维数,采用连续对角化截断方法.用H2S和H2O振动能级的计算验证算法的正确性.
关键词:  三维分离变量表象  勒让德多项式  正弦函数  连续对角化截断方法  振动光谱
DOI:10.1088/1674-0068/18/5/675-678
分类号: