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Modified DVR3D for calculation of vibrational spectra
Zhao, MY; Han, KL; He, GZ
KeywordDiscrete Variable Representation Legendre Polynomials Sine Basis Functions Successive Diagonalization And Truncation Technique Vibrational Spectra
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2005-10-01
Volume18Issue:5Pages:675-678
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordDISCRETE VARIABLE REPRESENTATION ; POTENTIAL-ENERGY SURFACES ; FULLY POINTWISE CALCULATION ; TRIATOMIC-MOLECULES ; SCATTERING ; STATES ; H-3+ ; H2S
AbstractThe 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.
Language英语
WOS IDWOS:000233231700008
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139771
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Ctr Computat Chem, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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