DETERMINATION OF THE VERTICAL IONIZATION-POTENTIALS OF SMALL SODIUM CLUSTERS USING PATH INTEGRAL MONTE-CARLO CALCULATIONS

被引：0
|
作者：
HAYS, SE [1 ]
HALL, RW [1 ]
机构：
[1] LOUISIANA STATE UNIV,DEPT CHEM,BATON ROUGE,LA 70803
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 22期
关键词：
D O I：
10.1021/j100175a027
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Feynman's path integral formulation of quantum mechanics, supplemented by an approximate pseudopotential to account for exchange, is used to determine the vertical ionization potentials of Na3-Na6. Results are in good agreement with both the trends and the quantitative results of earlier work. We observe that the amount of discretization necessary to obtain converged energies is greater than that needed to obtain qualitatively correct information regarding the nature of the correlated wave function.
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页码：8552 / 8554
页数：3
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