Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)

doi:10.1016/0009-2614(92)85618-K

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	Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)
	Sun ZW(孙祉伟); Barnett RN; Lester WA
发表期刊	Chemical Physics Letters
	1992
卷号	195 期号:4 页码:365-370
ISSN	0009-2614
摘要	Optimized trial functions are used in quantum Monte Carlo and variational Monte Carlo calculations of the Li₂(X ¹Σ⁺_g) potential curve. The trial functions used are a product of a Slater determinant of molecular orbitals multiplied by correlation functions of electron—nuclear and electron—electron separation. The parameters of the determinant and correlation functions are optimized simultaneously by reducing the deviations of the local energy E_L (E_L  Ψ⁻¹_THΨ_T, where Ψ_T denotes a trial function) over a fixed sample. At the equilibrium separation, the variational Monte Carlo and quantum Monte Carlo methods recover 68% and 98% of the correlation energy, respectively. At other points on the curves, these methods yield similar accuracies.
关键词	Intermediate Internuclear Separations Molecular Electronic-structure Mcscf-cl Calculations Lowest Lying States Lithium Dimer Li-2 Curves Fluorescence Dissociation Li-7(2)
DOI	10.1016/0009-2614(92)85618-K
URL	查看原文
收录类别	SCI
语种	英语
WOS记录号	WOS:A1992JH38000015
关键词[WOS]	INTERMEDIATE INTERNUCLEAR SEPARATIONS ; MOLECULAR ELECTRONIC-STRUCTURE ; MCSCF-CL CALCULATIONS ; LOWEST LYING STATES ; LITHIUM DIMER ; LI-2 ; CURVES ; FLUORESCENCE ; DISSOCIATION ; LI-7(2)
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
引用统计	被引频次：7[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/39454
专题	力学所知识产出(1956-2008)
推荐引用方式 GB/T 7714	Sun ZW,Barnett RN,Lester WA. Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)[J]. Chemical Physics Letters,1992,195,4,:365-370.
APA	Sun ZW,Barnett RN,&Lester WA.(1992).Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+).Chemical Physics Letters,195(4),365-370.
MLA	Sun ZW,et al."Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)".Chemical Physics Letters 195.4(1992):365-370.

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