Semi-empirical all-valence-electron SCF calculations of acidities of cycloalkanes

1970 ◽  
Vol 17 (3) ◽  
pp. 165-170 ◽  
Author(s):  
Raymond G. Jesaitis ◽  
Andrew Streitwieser
Keyword(s):  
Valence Electron ◽  
Semi Empirical ◽  
Scf Calculations

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

Molecular orbital calculations for sulphur-nitrogen heterocycles. I. The 3-hydroxyisothiazole system

1968 ◽  
Vol 21 (5) ◽  
pp. 1113 ◽  
Author(s):  
JR Christie ◽  
B Selinger
Keyword(s):  
Molecular Orbital ◽  
Perturbation Analysis ◽  
Related Species ◽  
Nitrogen Heterocycles ◽  
Chemical Properties ◽  
Molecular Orbital Calculations ◽  
Semi Empirical ◽  
Scf Calculations

LCAO-SCF calculations of various types have been performed for 3-hydroxy-isothiazole and related species. A perturbation analysis has shown that the values assigned to some of the semi-empirical parameters affect the results to a greater extent than has been supposed. Some of the chemical properties can be rationalized on the basis of these calculations.

A simplified core pseudopotential model for use in valence-electron molecular SCF calculations

1978 ◽  
Vol 31 (12) ◽  
pp. 2571 ◽  
Author(s):  
E Nagy-Felsobuki ◽  
JB Peel
Keyword(s):  
Valence Electron ◽  
Ground States ◽  
Model Potential ◽  
Basis Sets ◽  
Bond Lengths ◽  
The Core ◽  
Orbital Energies ◽  
Scf Calculations

A molecular valence-electron-only model potential (VEOMP) method is proposed in which the core-valence interpenetration term is replaced by an exponential screening function and the core-valence orthogonality is represented by a pseudopotential term in which the required parametrization is minimized without compromising the effectiveness of the method. This model has been incorporated in the GAUSSIAN 70 programs, and sample calculations, using the STO-3G and STO-6G minimum basis sets, are reported for the orbital energies and equilibrium bond lengths of the ground states of N2, PN and P2.

Semi-empirical SCF calculations for substituted benzenes

1970 ◽  
Vol 18 (5) ◽  
pp. 717-720
Author(s):  
John C. Schug ◽  
W.R. Carper
Keyword(s):  
Substituted Benzenes ◽  
Semi Empirical ◽  
Scf Calculations
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