WATER CLUSTERS - THE (H2O)64 CASE

被引：7

作者：

FARANTOS, SC ^{[1
]}

机构：

[1] RES CTR CRETE,INST ELECTR STRUCT & LASER,FORTH,GR-71110 IRAKLION,GREECE

来源：

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1994年 / 31卷 / 03期

关键词：

D O I：

10.1007/BF01437839

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：

Minimum energy structures and dynamics of (H2O)64 cluster are investigated by molecular dynamics techniques and an empirical potential energy surface. Using plots of the cluster, the oxygen-oxygen distance distribution function, and power spectra, we show the existence of minima with deformed cubic arrangement. These results together with previous calculations on smaller clusters support the conclusion that the cubic type geometries are common among water aggregates.

引用

页码：213 / 217

页数：5

共 33 条

[1]

BEGUELIN A, 1993, ORNLTM12187

[2] GEOMETRIES, ENERGIES, AND ELECTROSTATIC PROPERTIES OF NONADDITIVELY OPTIMIZED SMALL WATER CLUSTERS [J].

BELFORD, D ;

CAMPBELL, ES .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (12) :7013-7024

[3] A SIMPLE 2-STRUCTURE MODEL FOR LIQUID WATER [J].

BENSON, SW ;

SIEBERT, ED .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (11) :4269-4276

[4] STUDIES IN HYDROGEN-BONDING - THE OCTAMERS OF WATER [J].

BRINK, G ;

GLASSER, L .

JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (16) :3412-3414

[5] A THEORETICAL-STUDY OF THE INFRARED-ABSORPTION SPECTRA OF LARGE WATER CLUSTERS [J].

BUFFEY, IP ;

BROWN, WB ;

GEBBIE, HA .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1990, 86 (13) :2357-2360

[6] THEORETICAL-STUDY OF WATER CLUSTERS .1. PENTAMER [J].

BURKE, LA ;

JENSEN, JO ;

JENSEN, JL ;

KRISHNAN, PN .

CHEMICAL PHYSICS LETTERS, 1993, 206 (1-4) :293-296

[7] ABINITIO STUDY OF INTERMOLECULAR POTENTIAL OF H2O TRIMER [J].

CHALASINSKI, G ;

SZCZESNIAK, MM ;

CIEPLAK, P ;

SCHEINER, S .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (04) :2873-2883

[8] A NEW WATER POTENTIAL INCLUDING POLARIZATION - APPLICATION TO GAS-PHASE, LIQUID, AND CRYSTAL PROPERTIES OF WATER [J].

CIEPLAK, P ;

KOLLMAN, P ;

LYBRAND, T .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (11) :6755-6760

[9] STRUCTURES AND VIBRATIONAL FREQUENCIES OF SMALL WATER COMPLEXES FROM ELECTRICAL MOLECULAR MECHANICS [J].

DYKSTRA, CE .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (10) :6472-6476

[10] REPRESENTATION OF ORIENTATION SPACE [J].

EVANS, DJ .

MOLECULAR PHYSICS, 1977, 34 (02) :317-325

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