Atomic parameters for semi-empirical SCF-LCAO-MO calculations

1967 ◽  
Vol 7 (1) ◽  
pp. 32-40 ◽  
Author(s):  
J. M. Sichel ◽  
M. A. Whitehead
Keyword(s):  
Mo Calculations ◽  
Semi Empirical ◽  
Atomic Parameters ◽  
Lcao Mo

A contribution to gas phase ionization of para-hydroxybenzoic acid: An LCAO-MO-SCF treatment

1988 ◽  
Vol 53 (4) ◽  
pp. 665-670 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Gas Phase ◽  
Basis Set ◽  
Hydroxybenzoic Acid ◽  
Carboxylic Group ◽  
Mo Calculations ◽  
Gas Phase Acidity ◽  
Mndo Calculations ◽  
Phenolic Group ◽  
Semi Empirical ◽  
Lcao Mo

By means of the ab initio MO calculations using the STO-3G basis set augmented with diffuse p functions accompanied by semi-empirical MNDO calculations, it is demonstrated that the carboxylic group ionization in the isodesmy (A), X = p-OH, is energetically preferred to the phenolic group ionization in the process (B). The reasons of the earlier incorrect interpretations regarding the gas phase acidity of p-hydroxybenzoic acid (a,s-II) are discussed.

Semiempirische SCF-LCAO-MO-Rechnungen als Zuordnungshilfe für 13C-chemische Verschiebungen / Semiempirical SCF-LCAO-MO-calculations as an Aid for the 13C-shift Determination

1975 ◽  
Vol 30 (9) ◽  
pp. 1185-1187 ◽  
Author(s):  
H. Sterk ◽  
H. W. Schmidt
Keyword(s):  
Charge Density ◽  
Chemical Shifts ◽  
Mo Calculations ◽  
Linear Relationships ◽  
Lcao Mo

It has been shown that charge density- and bondorder values in different linear relationships can build up a basis for the calculation of 13C-chemical shifts. This could be an aid for the assignement of different 13C signals

Semi Empirical Study of a System Containing a Six-membered Ring

2004 ◽  
Vol 59 (11) ◽  
pp. 853-856
Author(s):  
H. Kara ◽  
Y. Yahsi ◽  
Y. Elerman ◽  
A. Elmali
Keyword(s):  
Chemical Potential ◽  
Chair Conformation ◽  
Membered Ring ◽  
Chemical Hardness ◽  
Mo Calculations ◽  
Lumo Energy ◽  
Conformational Interconversion ◽  
Homo And Lumo ◽  
Semi Empirical ◽  
Homo And Lumo Energy

Semi-empirical AM1 SCF-MO calculations have been used to find the structure optimization and conformational interconversion pathways of a system containing a six-membered ring. The system has the two symmetrical energy-minimum conformations, chair and twist. The chair conformation has the most stable geometry. Some quantum parameters such as HOMO and LUMO energy, the chemical hardness and chemical potential are discussed

LCAO-MO-SCF-CI semi-empirical ?-electron calculations on heteroaromatic systems

1968 ◽  
Vol 9 (4) ◽  
pp. 288-295 ◽  
Author(s):  
D. R. Forshey ◽  
G. W. Pukanic ◽  
Br. Jerome D. Wegener ◽  
J. B. Greenshields
Keyword(s):  
Semi Empirical ◽  
Lcao Mo

LCAO-MO Calculations on Boron Compounds

1964 ◽  
pp. 251-258 ◽  
Author(s):  
ODILON CHALVET ◽  
RAYMOND DAUDEL ◽  
JOYCE J. KAUFMAN
Keyword(s):  
Mo Calculations ◽  
Boron Compounds ◽  
Lcao Mo

LCAO-MO-SCF-CI semi-empirical ?-electron calculations on heteroaromatic systems

1967 ◽  
Vol 9 (1) ◽  
pp. 38-50 ◽  
Author(s):  
G. W. Pukanic ◽  
D. R. Forshey ◽  
Br. Jerome D. Wegener ◽  
J. B. Greenshields
Keyword(s):  
Semi Empirical ◽  
Lcao Mo
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