Journal article
Molecular orbital calculations for the HF crystal
Abstract
CNDO based molecular orbital calculations are reported for solid HF and compared with results from a recent structural determination. It is found that theoretical structure is not in good agreement with that observed experimentally at 4 K.
Authors
Crowe RW; Santry DP
Journal
Chemical Physics Letters, Vol. 45, No. 1, pp. 44–46
Publisher
Elsevier
Publication Date
January 1977
DOI
10.1016/0009-2614(77)85205-6
ISSN
0009-2614