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Modified DVR3D for calculation of vibrational spectra
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
2005-10-01
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
关键词[WOS]DISCRETE VARIABLE REPRESENTATION ; POTENTIAL-ENERGY SURFACES ; FULLY POINTWISE CALCULATION ; TRIATOMIC-MOLECULES ; SCATTERING ; STATES ; H-3+ ; H2S
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.
语种英语
WOS记录号WOS:000233231700008
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139771
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Ctr Computat Chem, Dalian 116023, Peoples R China
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Zhao, MY,Han, KL,He, GZ. Modified DVR3D for calculation of vibrational spectra[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2005,18(5):675-678.
APA Zhao, MY,Han, KL,&He, GZ.(2005).Modified DVR3D for calculation of vibrational spectra.CHINESE JOURNAL OF CHEMICAL PHYSICS,18(5),675-678.
MLA Zhao, MY,et al."Modified DVR3D for calculation of vibrational spectra".CHINESE JOURNAL OF CHEMICAL PHYSICS 18.5(2005):675-678.
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