ISSN:
0020-7608
Keywords:
water cluster anions
;
structure
;
electron localization
;
stability
;
energy of vertical electron detachment
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Structures of the negatively charged water clusters (H2O)-n with n up to 6 were optimized at the UHF/4-31 + + G** level without any geometrical restriction. There was found a chainlike structure for the trimer anion and both chainlike and cyclic geometries for the larger clusters. According to the MP2 energy estimates, all the clusters with n ≥ 3 are more stable than the combinations of separated water molecules and a free electron. The energy of the cycles is lower than that of the chains of the same size. However, the latter species are energetically closer to the neutral oligomers of the same geometry. The energy of vertical detachment of an electron from the chainlike hexamer anion is already about zero. Addition of a diffuse s function centered equidistantly between the oxygen atoms proved metastability, in particular, of the cyclic (H2O)-4 structure. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 737-748, 1997
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
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