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Comparison of various semiempirical MO LCAO methods

✍ Scribed by A. P. Zeif

Book ID
112481991
Publisher
Springer
Year
1972
Tongue
English
Weight
462 KB
Volume
5
Category
Article
ISSN
0040-5760

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πŸ“œ SIMILAR VOLUMES

The Semiempirical LCAO-MO Treatment of [
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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~]^4βˆ’^ cluster of crystalline KNiF~3~. The influence of alternative choices of metal basis functions and particular models of population analysis on the v

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It is shown that the singlet and triplet transition energies of hydrocarbons may be calculated by means of the generalised Mataga-Nishimoto approximation for the two-center Coulomb integrals.