USE OF AN EIGENMODE METHOD TO LOCATE THE STATIONARY-POINTS ON THE POTENTIAL-ENERGY SURFACES OF SELECTED ARGON AND WATER CLUSTERS

被引：212

作者：

TSAI, CJ ^{[1
]}

JORDAN, KD ^{[1
]}

机构：

[1] UNIV PITTSBURGH,DEPT CHEM,PITTSBURGH,PA 15260

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 43期

关键词：

D O I：

10.1021/j100145a019

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 eigenmode method for locating stationary points (both minima and first-order saddle points) is illustrated for a two-dimensional model potential and is applied to the (Ar)n, n = 7-13, and (H2O)m, m = 2-5, clusters. A large number of previously unreported local minima and first-order saddle points are located.

引用

页码：11227 / 11237

页数：11

共 26 条

[1] THE ONSET OF NONRIGID DYNAMICS AND THE MELTING TRANSITION IN AR-7
AMAR, FG
BERRY, RS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (10) : 5943 - 5954
[2] AN ALGORITHM FOR THE LOCATION OF TRANSITION-STATES
BAKER, J
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (04) : 385 - 395
[3] SEARCH FOR STATIONARY-POINTS ON SURFACE
BANERJEE, A
ADAMS, N
SIMONS, J
SHEPARD, R
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (01) : 52 - 57
[4] THE INTERPLAY OF STRUCTURE AND DYNAMICS IN THE MELTING OF SMALL CLUSTERS
BECK, TL
BERRY, RS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (06) : 3910 - 3922
[5] THEORY OF SOLID NE, A, KR, AND XE AT O-DEGREES-K
BERNARDES, N
[J]. PHYSICAL REVIEW, 1958, 112 (05): : 1534 - 1539
[6] ON FINDING TRANSITION-STATES
CERJAN, CJ
MILLER, WH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06) : 2800 - 2806
[7] Fletcher R., 1980, PRACTICAL METHODS OP, V1
[8] EXTENDING J-WALKING TO QUANTUM-SYSTEMS - APPLICATIONS TO ATOMIC CLUSTERS
FRANTZ, DD
FREEMAN, DL
DOLL, JD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (08) : 5713 - 5731
[9] FRISCH MF, 1990, GAUSSIAN 90 MANUAL
[10] APPLICATION OF NEWTON-RAPHSON OPTIMIZATION TECHNIQUES IN MOLECULAR MECHANICS CALCULATIONS
HILDERBRANDT, RL
[J]. COMPUTERS & CHEMISTRY, 1977, 1 (03): : 179 - 186

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