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.

Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions

1970 ◽  
Vol 320 (1541) ◽  
pp. 161-173 ◽  
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Slater Type Orbitals ◽  
Molecular Orbital Calculations ◽  
Field Equations ◽  
Chromate Ions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
State Wavefunctions

The bonding in the permanganate and chromate ions is described by means of self-consistent field molecular orbital calculations employing a basis of Slater type orbitals expanded in Gaussian type functions. A new procedure for the solution of the self-consistent field equations is described and applied to the ions studied here. Excited state wavefunctions are calculated using configuration interaction considering all singly excited configurations involving all virtual and valence orbitals. The calculated transition energies and transition moments are compared with those from the experimental electronic spectra.

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