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题名: Accurate mapped trigonometric discrete variable representations for Coulomb singularities in molecules: Applications with H-2(+) and H-2 in cylindrical coordinates
作者: Lin, Xiangsong;  Sun, Zhigang1
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2015-02-04
DOI: 10.1016/j.cplett.2014.12.043
卷: 621, 页:35-40
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: Mapped discrete variable representations using the sine and cosine polynomials are purposed to accurately solve the stationary electronic Shrodinger equation of molecules. In this method, the grid points densely cluster around the positions of the nuclei but sparse enough in other regions. The electronic states of H-2(+) and H-2 molecules are calculated by a preconditioned inexact spectral transform method in cylindrical coordinates for illustrating. A spectral convergence behaviour of eigenvalues of the electronic state of the H-2(+) molecule but slower convergence behaviour for the H-2 molecule are observed, due to the repulsive singularity between electrons in the H-2 molecule. (C) 2014 Elsevier B.V. All rights reserved.
关键词[WOS]: WAVE-PACKET DYNAMICS ;  SCHRODINGER-EQUATION ;  FOURIER METHOD ;  GRID REPRESENTATIONS ;  QUANTUM SCATTERING ;  MECHANICS ;  FIELDS ;  STATES
语种: 英语
WOS记录号: WOS:000348836600007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145958
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, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Lin, Xiangsong,Sun, Zhigang. Accurate mapped trigonometric discrete variable representations for Coulomb singularities in molecules: Applications with H-2(+) and H-2 in cylindrical coordinates[J]. CHEMICAL PHYSICS LETTERS,2015,621:35-40.
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