STRUCTURES OF SMALL WATER CLUSTERS USING GRADIENT-CORRECTED DENSITY-FUNCTIONAL THEORY

被引：178

作者：

LAASONEN, K

PARRINELLO, M

CAR, R

LEE, CY

VANDERBILT, D

机构：

[1] IRRMA,PHB ECUBLENS,CH-1015 LAUSANNE,SWITZERLAND

[2] UNIV GENEVA,DEPT CONDENSED MATTER PHYS,CH-1211 GENEVA,SWITZERLAND

[3] RUTGERS UNIV,DEPT PHYS & ASTRON,PISCATAWAY,NJ 08855

[4] HARVARD UNIV,DEPT PHYS,CAMBRIDGE,MA 02138

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 207卷 / 2-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(93)87016-V

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 small water clusters (up to 8 molecules) have been studied using gradient-corrected density functional theory and ab initio molecular dynamics. For smaller clusters (3, 4 and 6 molecules) ring structures were found to be the most stable. while for octamers three-dimensional structures are lower in energy. All our results are in good agreement with existing HF-based calculations. We have also calculated the hydrogen stretching frequencies for the dimer and trimer.

引用

页码：208 / 213

页数：6

共 50 条

[1] WATER DIMER PROPERTIES IN THE GRADIENT-CORRECTED DENSITY FUNCTIONAL THEORY
LAASONEN, K
CSAJKA, F
PARRINELLO, M
CHEMICAL PHYSICS LETTERS, 1992, 194 (03) : 172 - 174
[2] INTERCONFIGURATIONAL ENERGIES IN TRANSITION-METAL ATOMS USING GRADIENT-CORRECTED DENSITY-FUNCTIONAL THEORY
KUTZLER, FW
PAINTER, GS
PHYSICAL REVIEW B, 1991, 43 (09) : 6865 - 6872
[3] DENSITY-FUNCTIONAL THEORY OF MACROSCOPIC STRESS - GRADIENT-CORRECTED CALCULATIONS FOR CRYSTALLINE SE
DALCORSO, A
RESTA, R
PHYSICAL REVIEW B, 1994, 50 (07): : 4327 - 4331
[4] DENSITY-FUNCTIONAL THEORY OF THE DIELECTRIC-CONSTANT - GRADIENT-CORRECTED CALCULATION FOR SILICON
DALCORSO, A
BARONI, S
RESTA, R
PHYSICAL REVIEW B, 1994, 49 (08): : 5323 - 5328
[5] GRADIENT-CORRECTED DENSITY-FUNCTIONAL STUDIES OF CACUO2
SINGH, DJ
PICKETT, WE
PHYSICAL REVIEW B, 1991, 44 (14): : 7715 - 7717
[6] ON THE ACCURACY OF GRADIENT-CORRECTED DENSITY-FUNCTIONAL METHODS FOR TRANSITION-METAL COMPLEXES
ERIKSSON, LA
PETTERSSON, LGM
SIEGBAHN, PEM
WAHLGREN, U
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (02): : 872 - 878
[7] Formation of stable fullerenelike GanAsn clusters (6≤ n≤ 9):: Gradient-corrected density-functional theory and a genetic global optimization approach
Zhao, Jijun
Xie, Rui-Hua
Zhou, Xiaolan
Chen, Xiaoshuang
Lu, Wei
PHYSICAL REVIEW B, 2006, 74 (03)
[8] Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals
Van Caillie, C
Amos, RD
CHEMICAL PHYSICS LETTERS, 2000, 317 (1-2) : 159 - 164
[9] Comparison shopping for a gradient-corrected density functional
Perdew, JP
Burke, K
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1996, 57 (03) : 309 - 319
[10] AN IMPLEMENTATION OF ANALYTIC 2ND DERIVATIVES OF THE GRADIENT-CORRECTED DENSITY-FUNCTIONAL ENERGY
JOHNSON, BG
FRISCH, MJ
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (10): : 7429 - 7442

← 1 2 3 4 5 →