Ab initio studies of ROβ β¦ HORβ² complexe
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William L. Jorgensen; Mustafa Ibrahim
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Article
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1981
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John Wiley and Sons
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English
β 378 KB
## Abstract __Ab initio__ molecular orbital calculations are reported for complexes of hydroxide and methoxide anions with water and methanol. The basis set dependence of the results is carefully considered for HO^β^ β H~2~O. 4β31G and 6β31G\* calculations yield similar geometrical predictions; how