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SEMIEMPIRICAL SCF–LCAO–MO TREATMENT OF THIOPHENE, FURAN, AND PYRROLE

✍ Scribed by Solony, N.; Birss, F. W.; Greenshields, John B.


Book ID
118223801
Publisher
NRC Research Press
Year
1965
Tongue
French
Weight
325 KB
Volume
43
Category
Article
ISSN
0008-4042

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## Abstract A parameter‐free SCCC‐MO calculation including interatomic effects was performed for the ground and the first excited state of [NiF~6~]^4−^ cluster of crystalline KNiF~3~. The influence of alternative choices of metal basis functions and particular models of population analysis on the v