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.

引用

页码：51 / 55

页数：5

共 50 条

[21] A MOLECULAR-DYNAMICS STUDY OF CU-DIMER SPUTTERING MECHANISMS
SHAPIRO, MH
TOMBRELLO, TA
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 1994, 84 (04): : 453 - 464
[22] Molecular-dynamics study on the equilibrium structure and the stability of a cluster dimer
Phys Rev B, 23 (17051):
[23] Molecular-dynamics study on the equilibrium structure and the stability of a cluster dimer
Sun, DY
Gong, XG
PHYSICAL REVIEW B, 1996, 54 (23): : 17051 - 17056
[24] MOLECULAR-DYNAMICS SIMULATION OF THE SOLVATION OF BENZENE ANION - STRUCTURAL AND DYNAMICAL ASPECTS
MIKKELSEN, KV
LINSE, P
ASTRAND, PO
KARLSTROM, G
JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (33): : 8209 - 8215
[25] MOLECULAR-DYNAMICS STUDY OF THE DYNAMICAL PROPERTIES OF AN ASSEMBLY OF INFINITELY THIN HARD-RODS
FRENKEL, D
MAGUIRE, JF
MOLECULAR PHYSICS, 1983, 49 (03) : 503 - 541
[26] PEPZYME DYNAMICS AND CONFORMATION - A MOLECULAR-DYNAMICS STUDY IN WATER
MARRONE, TJ
MCCAMMON, JA
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (15) : 6987 - 6988
[27] Structural and dynamical properties of alpha-CuI: A molecular dynamics study
Ihata, K
Okazaki, H
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (07) : 1477 - 1492
[28] Structural properties of carbon nanorods:: Molecular-dynamics simulations
Erkoç, S
Malcioglu, OB
INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2002, 13 (03): : 367 - 373
[29] Structural properties of diamond nanorods: molecular-dynamics simulations
Malcioglu, OB
Malcioglu, OB
INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2003, 14 (04): : 441 - 447
[30] A MOLECULAR-DYNAMICS STUDY OF THE HEXANE WATER INTERFACE
CARPENTER, IL
HEHRE, WJ
JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (02): : 531 - 536

← 1 2 3 4 5 →