STRUCTURAL AND DYNAMICAL PROPERTIES OF WATER DIMER AND TETRAMER - MOLECULAR-DYNAMICS STUDY

被引：4
|
作者：
GUVENC, ZB [1 ]
ANDERSON, MA [1 ]
CHOI, BH [1 ]
机构：
[1] UNIV CALIF RIVERSIDE,DEPT SOIL & ENVIRONM SCI,RIVERSIDE,CA 92521
来源：
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1995年 / 35卷 / 01期
关键词：
D O I：
10.1007/BF01439982
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：
A detailed evaluation of the structural and dynamical properties of isolated water dimers and tetramers using the Lemberg, Stillinger and Rahman potential energy surface and microcanonical molecular dynamics simulations are reported. The lowest-energy configurations of these clusters were obtained by simulated thermal quenching. Relative root-mean-square bond length fluctuations were used to characterize phase transitions. Solid-like, pre-melting, liquid-like, and dissociated states were identified. Global-local minimum transitions and the minimum energy path to dissociation of the dimer were also characterized.
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页码：51 / 55
页数：5
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