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An ab initio SCF-MO study of hydrogen bonding in oxirane…HCl

Authors
Journal
Advances in Molecular Relaxation and Interaction Processes
0378-4487
Publisher
Elsevier
Publication Date
Volume
20
Identifiers
DOI: 10.1016/0378-4487(81)80052-0

Abstract

Abstract Large scale gaussian orbital SCF-MO results are reported for the heterodimer oxirane…HCl. Geometry optimization gives R(O…H) = 210.6 pm, R(HCl) = 127.8 pm for the complex, and D e(O…H) = 21.0 kJ mol −1. The calculations are compared with corresponding ones at STO/4-31G level. The change in electronic charge distribution is discussed in terms of Mulliken population analysis indices.

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