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

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

1964 ◽  
pp. 273-280 ◽  
Author(s):  
JOYCE J. KAUFMAN ◽  
JON R. HAMANN
Keyword(s):  
Mo Calculations ◽  
Boron Compounds ◽  
Lcao Mo

LCAO-MO Calculations on Boron Compounds

1964 ◽  
pp. 95-99 ◽  
Author(s):  
JOYCE J. KAUFMAN ◽  
JON R. HAMANN
Keyword(s):  
Mo Calculations ◽  
Boron Compounds ◽  
Lcao Mo

THE LOWER EXCITED STATES OF SOME SIMPLE MOLECULES

1958 ◽  
Vol 36 (1) ◽  
pp. 10-23 ◽  
Author(s):  
R. S. Mulliken
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Strong Evidence ◽  
Electronic States ◽  
Ultraviolet Absorption ◽  
Mo Calculations ◽  
New Interpretation ◽  
Simple Molecules ◽  
Scf Calculations ◽  
Lcao Mo

The present and prospective rapidly increasing usefulness of good LCAO-MO calculations on the electronic states of simple molecules in the interpretation of observed excited states is pointed out. As examples, the observed and predicted states of, in particular, the π3π configurations of N2 and CO are compared with those of C2H2 and HCN and with those of CO2 and CS2. Further, the results of LCAO-SCF calculations on CO2 and on O3 are surveyed, and it is shown how these can be helpful in interpreting and understanding the ground and excited states of AB2 (expecially AO2) molecules in general. A new interpretation of the so-called d3П state of CO as a case b πu3πg, 3Δu state is proposed. Tentative interpretations of some of the ultraviolet absorption spectra of C2H2, HCN, and of a number of AB2 molecules are reviewed or suggested, including some discussion of the shapes of excited states. The AB2 discussion is a revision of one given earlier. Finally, following up a suggestion of Coon, it is pointed out that there exists strong evidence for slightly unequal A—O distances in certain excited states of C1O2 and SO2.

Ab initio LCAO-MO calculations on α-D-glucopyranose, β-D-fructopyranose, and their thiopyranoid-ring analogues. Application to a theory of sweetness

1987 ◽  
pp. 937-939 ◽  
Author(s):  
Robert J. Woods ◽  
Vedene H. Smith ◽  
Walter A. Szarek ◽  
Abbas Farazdel
Keyword(s):  
Ab Initio ◽  
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–SCF Calculations Using Gaussian Basis Functions. IV. The Helium Adduct of Lithium Hydride, HeLiH

1969 ◽  
Vol 51 (7) ◽  
pp. 2992-3005 ◽  
Author(s):  
Joyce J. Kaufman ◽  
Lester M. Sachs
Keyword(s):  
Lithium Hydride ◽  
Basis Functions ◽  
Gaussian Basis Functions ◽  
Scf Calculations ◽  
Lcao Mo

Ab Initio LCAO–MO–SCF Calculations on Formic Acid, Formate Ion, and Protonated Formic Acid

1970 ◽  
Vol 52 (4) ◽  
pp. 1784-1789 ◽  
Author(s):  
A. C. Hopkinson ◽  
K. Yates ◽  
I. G. Csizmadia
Keyword(s):  
Formic Acid ◽  
Ab Initio ◽  
Scf Calculations ◽  
Lcao Mo
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