Photoelectron spectra and MINDO-SCF-MO [modified intermediate neglect of differential overlap-self-consistent field-molecular orbital] calculations for adamantane and some of its derivatives

1973 ◽  
Vol 95 (23) ◽  
pp. 7580-7586 ◽  
Author(s):  
S. D. Worley ◽  
Gheorghe D. Mateescu ◽  
Charles W. McFarland ◽  
Raymond C. Fort ◽  
Curtis F. Sheley
Keyword(s):  
Molecular Orbital ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Neglect Of Differential Overlap

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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