ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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. 6-31G* basis sets have been employed, and each structure was optimized at the MP2 (frozen core) level of theory. © 1995 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560873
Permalink