STABLE STRUCTURES OF NA(H2O)(N) (N=1-3) CLUSTERS BY AB-INITIO SIMULATED ANNEALING

Authors
ISHIKAWA Y BINNING RC SEKINO H
Citation
Y. Ishikawa et al., STABLE STRUCTURES OF NA(H2O)(N) (N=1-3) CLUSTERS BY AB-INITIO SIMULATED ANNEALING, International journal of quantum chemistry, 1995, pp. 669-674
Citations number
26
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Year of publication
1995
Supplement
29
Pages
669 - 674
Database
ISI
SICI code
0020-7608(1995):<669:SSON(C>2.0.ZU;2-Q
Abstract
Minimum-energy structures of clusters of one sodium atom and as many a s three water molecules have been calculated by combining the method o f ab initio Monte Carlo simulated annealing with conventional optimiza tion methods. 6-31G basis sets have been employed, and each structure was optimized at the MP2 (frozen core) level of theory. (C) 1995 John Wiley & Sons, Inc.