STRUCTURE OF SMALL MOLECULAR-HYDROGEN CLUSTERS

被引:30
作者
KRISHNA, MVR [1 ]
WHALEY, KB [1 ]
机构
[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
来源
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1991年 / 20卷 / 1-4期
关键词
D O I
10.1007/BF01543978
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
The ground state energies and structural properties of small (H-2)N, N = 2-7, are calculated using the variational Monte Carlo method. These wavefunctions include both short- and long-range correlation effects that are important in the binding of van der Waals clusters. We have investigated these clusters using shadow wavefunctions and found that the coupling to shadow variable raises the energy in all cases, implying that the ground states of these small clusters are properly described as quantum liquids rather than solid structures.
引用
收藏
页码:223 / 226
页数:4
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