Global optimization analysis of water clusters (H2O)n (11≤n≤13) through a genetic evolutionary approach

被引：48

作者：

Guimaraes, FF

Belchior, JC ^{[1
]}

Johnston, RL

Roberts, C

机构：

[1] Univ Fed Minas Gerais, Dept Quim ICEx, BR-31270901 Belo Horizonte, MG, Brazil

[2] Univ Birmingham, Sch Chem Sci, Birmingham B15 2TT, W Midlands, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 116卷 / 19期

关键词：

D O I：

10.1063/1.1471240

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 and stabilities of water clusters (H2O)(n) with 11less than or equal tonless than or equal to13 are determined by a genetic algorithm approach with two new evolutionary operators-namely annihilator and history operators. These studies show that the modified genetic algorithm provides an efficient procedure for calculating global minima with an especial attention to molecular water clusters. The actual results are in quantitative agreement with previous calculations using the basin hopping Monte Carlo method. (C) 2002 American Institute of Physics.

引用

页码：8327 / 8333

页数：7

共 33 条

[1] Braunstein P., 1999, METAL CLUSTERS CHEM
[2] A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION
BYRD, RH
LU, PH
NOCEDAL, J
ZHU, CY
[J]. SIAM JOURNAL ON SCIENTIFIC COMPUTING, 1995, 16 (05) : 1190 - 1208
[3] G-Prop: Global optimization of multilayer perceptrons using GAs
Castillo, PA
Merelo, JJ
Prieto, A
Rivas, V
Romero, G
[J]. NEUROCOMPUTING, 2000, 35 : 149 - 163
[4] TIGHT-BINDING POTENTIALS FOR TRANSITION-METALS AND ALLOYS
CLERI, F
ROSATO, V
[J]. PHYSICAL REVIEW B, 1993, 48 (01): : 22 - 33
[5] Empirical potentials for modeling solids, surfaces, and clusters
Cox, H
Johnston, RL
Murrell, JN
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 1999, 145 (02) : 517 - 540
[6] MOLECULAR-GEOMETRY OPTIMIZATION WITH A GENETIC ALGORITHM
DEAVEN, DM
HO, KM
[J]. PHYSICAL REVIEW LETTERS, 1995, 75 (02) : 288 - 291
[7] THE EFFECT OF THE RANGE OF THE POTENTIAL ON THE STRUCTURES OF CLUSTERS
DOYE, JPK
WALES, DJ
BERRY, RS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (10) : 4234 - 4249
[8] GUIMARAES FF, MGA MOL GENETIC ALGO
[9] The genetic algorithm: Foundations and applications in structure solution from powder diffraction data
Harris, KDM
Johnston, RL
Kariuki, BM
[J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1998, 54 : 632 - 645
[10] Global geometry optimization of molecular clusters: TIP4P water
Hartke, B
[J]. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2000, 214 : 1251 - 1264

← 1 2 3 4 →