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Stable structures of Na(H 2 O) n ( n = 1–3) clusters by ab initio simulated annealing
Author(s) -
Ishikawa Yasuyuki,
Binning R. C.,
Sekino Hideo
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560873
Subject(s) - ab initio , simulated annealing , annealing (glass) , monte carlo method , molecule , chemistry , computational chemistry , ab initio quantum chemistry methods , atom (system on chip) , molecular physics , thermodynamics , physics , mathematics , algorithm , computer science , organic chemistry , statistics , embedded system
Abstract Minimum‐energy structures of clusters of one sodium atom and as many as three water molecules have been calculated by combining the method of ab initio Monte Carlo simulated annealing with conventional optimization methods. 6‐31 G * basis sets have been employed, and each structure was optimized at the MP 2 (frozen core) level of theory. © 1995 John Wiley & Sons, Inc.