Some additive relationships in the LCAO-MO calculations of cyanopyridines

1970 ◽  
Vol 35 (1) ◽  
pp. 354-357
Author(s):  
V. Skála ◽  
J. Kuthan
Keyword(s):  
Mo 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

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

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.

The choice of the optimal basis set for the 4th period atoms from Cu to Kr in SCF LCAO MO calculations on complex inorganic molecules

1973 ◽  
Vol 13 (4) ◽  
pp. 705-707
Author(s):  
S. P. Dolin ◽  
B. F. Shchegolev ◽  
N. M. Klimenko ◽  
E. L. Rozenberg ◽  
M. E. Dyatkina
Keyword(s):  
Basis Set ◽  
Mo Calculations ◽  
Optimal Basis ◽  
Inorganic Molecules ◽  
Lcao Mo

All-electron SCF LCAO MO calculations on various conformations of cis- and trans-stilbene

1978 ◽  
Vol 48 (1) ◽  
pp. 37-45 ◽  
Author(s):  
Andreas Wolf ◽  
Hans-Herbert Schmidtke ◽  
Jan V. Knop
Keyword(s):  
Mo Calculations ◽  
Trans Stilbene ◽  
Cis And Trans ◽  
Lcao Mo

Photoelectron Spectroscopy of Heterocycles. Polypyridines

1978 ◽  
Vol 33 (2) ◽  
pp. 247-248 ◽  
Author(s):  
I. Novak ◽  
L. Klasinc
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Lone Pair ◽  
Mo Calculations ◽  
Factors Influencing ◽  
Nitrogen Lone Pair ◽  
Lcao Mo

The photoelectron (PE) spectra of 2,2′-bipyridine 1, 2,2′:6′,2″-terpyridine 2, and 2,2′,2″,2‴-tetrapyridine 3 have been measured using He I radiation. For 1-3 standard SCF LCAO MO calculations wer also performed. Comparison of PE spectra and these calculations allowed the assignment of π-ionizations and indirectly also the nitrogen lone pair ionizations in 1-3. Factors influencing the conformations of 1-3 in the gas phase are also mentioned.

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