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

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

IMECH-IR > 力学所知识产出(1956-2008)

	Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)
	Sun ZW(孙祉伟); Barnett RN; Lester WA
Source Publication	Chemical Physics Letters
	1992
Volume	195 Issue:4 Pages:365-370
ISSN	0009-2614
Abstract	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.
Keyword	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
Indexed By	SCI
Language	英语
WOS ID	WOS:A1992JH38000015
WOS Keyword	INTERMEDIATE INTERNUCLEAR SEPARATIONS ; MOLECULAR ELECTRONIC-STRUCTURE ; MCSCF-CL CALCULATIONS ; LOWEST LYING STATES ; LITHIUM DIMER ; LI-2 ; CURVES ; FLUORESCENCE ; DISSOCIATION ; LI-7(2)
WOS Research Area	Chemistry ; Physics
WOS Subject	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
Citation statistics	Cited Times:8[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://dspace.imech.ac.cn/handle/311007/39454
Collection	力学所知识产出(1956-2008)
Recommended Citation 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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