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题名: Modified DVR3D for calculation of vibrational spectra
作者: Zhao, MY;  Han, KL;  He, GZ
关键词: discrete variable representation ;  legendre polynomials ;  sine basis functions ;  successive diagonalization and truncation technique ;  vibrational spectra
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2005-10-01
卷: 18, 期:5, 页:675-678
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: 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 he diagonalized. Calculations were presented for H2S and H2O to demonstrate the accuracy of these algorithms.
关键词[WOS]: DISCRETE VARIABLE REPRESENTATION ;  POTENTIAL-ENERGY SURFACES ;  FULLY POINTWISE CALCULATION ;  TRIATOMIC-MOLECULES ;  SCATTERING ;  STATES ;  H-3+ ;  H2S
语种: 英语
WOS记录号: WOS:000233231700008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139771
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Ctr Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Zhao, MY,Han, KL,He, GZ. Modified DVR3D for calculation of vibrational spectra[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2005,18(5):675-678.
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