scholarly journals Semi-Empirical SCF Molecular Orbital Treatment for Valence Electron Systems. I. Small Molecules

1967 ◽  
Vol 40 (3) ◽  
pp. 536-541 ◽  
Author(s):  
Teijiro Yonezawa ◽  
Kaichiro Yamaguchi ◽  
Hiroshi Kato
Keyword(s):  
Small Molecules ◽  
Molecular Orbital ◽  
Valence Electron ◽  
Electron Systems ◽  
Semi Empirical

scholarly journals An Improved Semi-Empirical SCF MO Method for Valence Electron Systems

1967 ◽  
Vol 40 (4) ◽  
pp. 1017-1017 ◽  
Author(s):  
Hiroshi Kato ◽  
Hideyuki Konishi ◽  
Teijiro Yonezawa
Keyword(s):  
Valence Electron ◽  
Electron Systems ◽  
Semi Empirical

Theoretical Studies of Nonbenzenoid Hydrocarbons: 16 π-Electron Systems

1971 ◽  
Vol 49 (17) ◽  
pp. 2840-2849 ◽  
Author(s):  
F. W. Birss ◽  
N. K. Das Gupta
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Theoretical Studies ◽  
Electron Systems ◽  
Consistent Field ◽  
Resonance Energies ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Semi Empirical

Hückel and self-consistent-field semi-empirical π-electron molecular orbital calculations on pentalenoheptalene are reported and the results compared to those of pyrene, acepleiadylene, napth[cde]azulene, and cyclohept[bc]acenaphthylene which contain the same number of π electrons. Resonance energies of all molecules calculated by the methods of Dewar and Whitehead are reported. It is suggested that pentalenoheptalene can be treated as two fused azulene nuclei.

scholarly journals Semi-empirical Unrestricted SCF-MO Treatment for Valence Electron Systems. I. Application to Small Doublet Radicals

1969 ◽  
Vol 42 (9) ◽  
pp. 2437-2449 ◽  
Author(s):  
Teijiro Yonezawa ◽  
Hiroshi Nakatsuji ◽  
Takashi Kawamura ◽  
Hiroshi Kato
Keyword(s):  
Valence Electron ◽  
Electron Systems ◽  
Semi Empirical

scholarly journals A Semi-Empirical Unrestricted SCF MO Method for Valence Electron Systems

1967 ◽  
Vol 40 (9) ◽  
pp. 2211-2211 ◽  
Author(s):  
Teijiro Yonezawa ◽  
Hiroshi Nakatsuji ◽  
Takashi Kawamura ◽  
Hiroshi Kato
Keyword(s):  
Valence Electron ◽  
Electron Systems ◽  
Semi Empirical
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