scholarly journals A Semi-empirical MO Theory of σ Electron Systems. II. Bond Polarity and Electronegativity

1964 ◽  
Vol 37 (11) ◽  
pp. 1583-1591 ◽  
Author(s):  
Hidekazu Hamano
Keyword(s):  
Electron Systems ◽  
Bond Polarity ◽  
Semi Empirical ◽  
Mo Theory

scholarly journals Semi-empirical Parameters in pi-Electron Systems. I. Method and Application to Pure Hydrocarbons.

1967 ◽  
Vol 21 ◽  
pp. 233-242 ◽  
Author(s):  
B. Roos ◽  
P. N. Skancke ◽  
Åke Alnås ◽  
Sten Hemmingsson ◽  
Lennart Kullberg ◽  
...  
Keyword(s):  
Electron Systems ◽  
Semi Empirical

scholarly journals An Improved Semi-Empirical SCF MO Method for Valence Electron Systems

1967 ◽  
Vol 40 (4) ◽  
pp. 1017-1017 ◽  
Author(s):  
Hiroshi Kato ◽  
Hideyuki Konishi ◽  
Teijiro Yonezawa
Keyword(s):  
Valence Electron ◽  
Electron Systems ◽  
Semi Empirical

scholarly journals Semi-empirical Parameters in pi-Electron Systems. IX. Bromine Substituents.

1970 ◽  
Vol 24 ◽  
pp. 1373-1388 ◽  
Author(s):  
Paul G. Seybold ◽  
Inga Fischer-Hjalmars ◽  
Lars Engels-Henriksen ◽  
Dag Resser ◽  
S. E. Rasmussen ◽  
...  
Keyword(s):  
Electron Systems ◽  
Semi Empirical

scholarly journals Semi-empirical Parameters in pi-Electron Systems. V. The Carbonyl Group.

1968 ◽  
Vol 22 ◽  
pp. 2899-2909 ◽  
Author(s):  
H. Jensen ◽  
P. N. Skancke ◽  
Sven Westman ◽  
Torbjörn Norin
Keyword(s):  
Carbonyl Group ◽  
Electron Systems ◽  
Semi Empirical

scholarly journals Semi-empirical Parameters in pi-Electron Systems. XII. Fluorine Substituents.

1972 ◽  
Vol 26 ◽  
pp. 2991-3004 ◽  
Author(s):  
Inga Fischer-Hjalmars ◽  
Sara Meza ◽  
Arne Haug ◽  
J. Songstad ◽  
Åke Pilotti
Keyword(s):  
Electron Systems ◽  
Semi Empirical

Der Einfluß der Überlappung in der Theorie der π-Elektronensysteme von HÜCKEL und HARTMANN

1961 ◽  
Vol 16 (12) ◽  
pp. 1328-1333 ◽  
Author(s):  
W. A. Bingel ◽  
H. Preuss ◽  
H.-H. Schmidtke
Keyword(s):  
Excitation Energy ◽  
Wave Functions ◽  
Electron Systems ◽  
Level Spacing ◽  
Ionisation Potential ◽  
Pairing Property ◽  
The Difference ◽  
Mo Theory

The simple MO—LCAO-method for alternant π-electron systems has been extended recently to include higher p π-orbitals. In this version of the MO-method- the pairing property between the energies and wave functions of the bonding and antibonding π-MO's is no longer correct, the level spacing of the antibonding MO's is now smaller than that of the bonding ones. This effect has been used to explain 1 the approximate constancy of the difference: 1st excitation energy—1st ionisation potential for a great number of molecules, which was observed by SCHEIBE 2. In the present work the influence of atomic overlap on the extended MO-theory is investigated.

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