Valence orbital behaviour during changes in intermolecular separation. Comparison of models based on the empirical united atom theory and on the semi-empirical CNDO/BW theory

1973 ◽  
Vol 69 ◽  
pp. 648 ◽  
Author(s):  
Bryan R. Hollebone ◽  
Michael A. Whitehead
Keyword(s):  
Valence Orbital ◽  
Semi Empirical ◽  
Atom Theory

O n an Ionic Approximation to Chemical Bonding

1974 ◽  
Vol 29 (5) ◽  
pp. 763-767 ◽  
Author(s):  
G. Van Hooydonk
Keyword(s):  
Chemical Bonding ◽  
Bond Energy ◽  
Present Theory ◽  
Orbital Energy ◽  
Valence Orbital ◽  
Energy Equations ◽  
Semi Empirical ◽  
Lcao Mo

Abstract It is shown how previously reported bond energy equations (Van Hooydonk, 1973) can be regenerated starting from the assumptions (i) that the valence-orbital energy of an element in a bond can be expressed as a function of its occupancy number (Iczkowski-Margrave, 1961) and (ii) that the potential around an atom in a bond vanishes as soon as its valence orbital is doubly occupied (Ferreira, 1963). The results are consistent with an ionic approximation to chemical bonding. A comparison of the approximations involved in the present theory with those in a semi-empirical LCAO -MO method (Klopman, 1964) is advanced.

Semi-empirical evaluation of Sr-Ar difference potentials

1986 ◽  
Vol 47 (7) ◽  
pp. 1149-1154
Author(s):  
Le Quang Rang ◽  
D. Voslamber
Keyword(s):  
Empirical Evaluation ◽  
Difference Potentials ◽  
Semi Empirical
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