Affordable Access

Publisher Website

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.

There are no comments yet on this publication. Be the first to share your thoughts.

Statistics

Seen <100 times
0 Comments

More articles like this

Hydrogen bonding in oxirane…HF; an ab initio SCF-M...

on Advances in Molecular Relaxati... Jan 01, 1981

Hydrogen bonding in furan…HX and furan HCl: an ab...

on Advances in Molecular Relaxati... Jan 01, 1980

Hydrogen bonding in HCN…HF, HCN…HCl, CH3CN…HF and...

on Advances in Molecular Relaxati... Jan 01, 1981

Ab initio SCF-MO study of hydrogen bonding in benz...

on Advances in Molecular Relaxati... Jan 01, 1982
More articles like this..