ISSN:
0020-7608
Keywords:
Liquid water
;
H-bond pattern
;
orientational defect
;
water cluster
;
“dangling” bond
;
ab initio HF/6-311(d, p) calculation
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Fifteen different structures of the water hexamer found ab initio within the 6-311G(d, p) basis set in the interval of 1.75 kcal/mol above the global minimum represent an unprecedented wide range of conformational plasticity of liquid water. The present work also provides the first ab initio demonstration of the existence of pentacoordinated water clusters of an orientational defect type and elaborates their properties. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 831-853, 1998
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
