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题名: On using Fourier series and Legendre polynomials as angular basis sets for nonrotating triatomic molecules
作者: Yuan, KJ;  Sun, ZG;  Wang, SM;  Cong, SL
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2005-10-03
DOI: 10.1016/j.cplett.2005.08.066
卷: 414, 期:1-3, 页:180-184
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The numerical properties of quantum grid methods applying the Fourier series and Legendre polynomials as angular basis sets for triatomic molecule calculations are compared. The three-dimensional time-dependent wavepacket calculations (J = 0) by using relaxation technique are performed to obtain the lowest vibrational eigenvalues of ground electronic states of OBrO and van der Waals (NaFH)-F-... molecules. For the OBrO molecule with a deep well potential along bending mode, the numerical models using the Fourier series with fast Fourier transform technique as the angular basis set are very efficient. And the Legendre polynomials is appropriate to describe the (NaFH)-F-... molecule with a floppy potential along bending mode. (c) 2005 Elsevier B.V. All rights reserved.
关键词[WOS]: DISCRETE-VARIABLE REPRESENTATIONS ;  DEPENDENT SCHRODINGER-EQUATION ;  POTENTIAL-ENERGY SURFACES ;  SPLIT OPERATOR METHOD ;  QUANTUM-MECHANICS ;  TRANSFORM METHODS ;  SCATTERING ;  DYNAMICS ;  PROPAGATION ;  STATES
语种: 英语
WOS记录号: WOS:000232460400034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139885
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.Dalian Univ Technol, Dept Phys, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Yuan, KJ,Sun, ZG,Wang, SM,et al. On using Fourier series and Legendre polynomials as angular basis sets for nonrotating triatomic molecules[J]. CHEMICAL PHYSICS LETTERS,2005,414(1-3):180-184.
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