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 1, 1977

DOI

10.1016/0009-2614(77)85205-6

ISSN

0009-2614

Associated Experts

David Peter Santry

Professor Emeritus, Faculty of Science

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Labels

Fields of Research (FoR)

34 Chemical sciences 3406 Physical Chemistry 3407 Theoretical and Computational Chemistry 51 Physical sciences

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