Structures of the medium-size hydrogen fluoride clusters

被引:0
|
作者
Moskovsky, AA [1 ]
Grigorenko, BL [1 ]
Granovsky, AA [1 ]
Nemukhin, AV [1 ]
机构
[1] Moscow MV Lomonosov State Univ, Fac Chem, Moscow 119899, Russia
来源
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY | 2000年 / 74卷
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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
The structures of hydrogen fluoride clusters (HF)(n) (n less than or equal to 14) were considered based on an analysis of stationary points in the corresponding potential energy surfaces. The potentials were constructed by using the diatomics-in-molecules method, predictions of which were verified by ab initio quantum-chemical calculations. Minimum-energy points in such hat multidimensional potential surfaces were located with the use of the basin-hopping algorithm, which is based on the Monte Carlo simulations on surfaces transformed in a special way.
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页码:S228 / S236
页数:9
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