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A HAM/3 study of substituted benzenes

✍ Scribed by Y. Takahata

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
549 KB
Volume
30
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

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## Abstract The effect of __KΓ©kulΓ©__ representation and hybrid function of O‐atoms in the PCILO‐CNDO framework of conformation and internal rotation in mono‐sub stituted benzenes Ph‐X (Xο£ΎNH~2~, OH, OCH~3~, CH~3~, CHO, NO~2~) is studied. Three variational criteria for the choice of the appropriate t

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## Abstract The electronic structure of tetracyanoquinodimethane (TCNQ) is calculated using the new semiempirical method HAM/3. The calculated photoelectron spectrum is in reasonable agreement with the measured spectrum. The excitation energies are obtained directly in HAM as the differences of the