On molecular orbitals for band structure calculations

A method of constructing molecular orbitals using SCF AO's has been reported for conjugated hydrocarbons without heteroatoms. It has been suggested that the MO's so constructed are suitable for band-structure calculations. MO's for anthracene are reported.

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Bibliographic Details
Published in:Chemical physics letters 1970-04, Vol.5 (4), p.249-252
Main Authors: Mathur, S.C., Singh, D.C.
Format: Article
Language:English
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Summary:A method of constructing molecular orbitals using SCF AO's has been reported for conjugated hydrocarbons without heteroatoms. It has been suggested that the MO's so constructed are suitable for band-structure calculations. MO's for anthracene are reported.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(70)85017-5