ISSN:
1432-2234
Keywords:
H2O·H2S, H2O·H2Se, H2S·H2S hydrogen bonds
;
pseudopotential calculations
;
counter-poise correction
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Intermolecular potential energy curves for the hydrogen bonded systems H2O·H2S, H2O·H2Se and H2S·H2S were calculated with nonempirical pseudopotentials using optimized-in-molecules basis sets augmented by polarization functions. The H2O·H2O interaction energy curve has been also considered as a test case. The present results for H2O·H2S and H2S·H2S indicate much weaker intermolecular interactions than those found in previous ab initio calculations. The H2O·H2Se interaction was found to be quite similar to H2O·H2S.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00547878
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