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 Calculations on Boron Compounds. I. LCAO-MO-SCF Calculations on Borazines

1965 ◽  
Vol 87 (3) ◽  
pp. 399-404 ◽  
Author(s):  
Odilon Chalvet ◽  
Raymond Daudel ◽  
Joyce J. Kaufman
Keyword(s):  
Mo Calculations ◽  
Boron Compounds ◽  
Scf Calculations ◽  
Lcao Mo

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

Nonempirical SCF-LCAO-MO calculations for (CH)+

1970 ◽  
Vol 17 (2) ◽  
pp. 158-161 ◽  
Author(s):  
N. C. Baird ◽  
D. Lemaire
Keyword(s):  
Mo Calculations ◽  
Lcao Mo

scholarly journals Extended Fenske-Hall LCAO MO Calculations for Mixed Methylene Dihalides

1988 ◽  
Vol 43 (10) ◽  
pp. 851-854
Author(s):  
Igor Novak
Keyword(s):  
Electronic Structure ◽  
Binding Energies ◽  
Mo Calculations ◽  
Structure Changes ◽  
Lcao Mo

Abstract The electronic structure of mixed methylene dihalides CH2XY (X, Y = F, Cl, Br. I) has been studied using extended Fenske-Hall LCAO MO method. The comparison with available photoelec­tron spectra confirmes previous assignments of all bands with binding energies <100 eV. The electronic structure changes occurring upon varying the halogen substituents are discussed.

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