scholarly journals Semi-Empirical SCF MO Treatment for Valence Electron Systems. Electronic Structures of trans- and cis-Isomers of Butadiene, Acrolein, and Glyoxal

1967 ◽  
Vol 40 (12) ◽  
pp. 2761-2767 ◽  
Author(s):  
Hiroshi Kato ◽  
Hideyuki Konishi ◽  
Hiroko Yamabe ◽  
Teijiro Yonezawa
Keyword(s):  
Electronic Structures ◽  
Valence Electron ◽  
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 Unrestricted SCF-MO Treatment for Valence Electron Systems. I. Application to Small Doublet Radicals

1969 ◽  
Vol 42 (9) ◽  
pp. 2437-2449 ◽  
Author(s):  
Teijiro Yonezawa ◽  
Hiroshi Nakatsuji ◽  
Takashi Kawamura ◽  
Hiroshi Kato
Keyword(s):  
Valence Electron ◽  
Electron Systems ◽  
Semi Empirical

scholarly journals A Semi-Empirical Unrestricted SCF MO Method for Valence Electron Systems

1967 ◽  
Vol 40 (9) ◽  
pp. 2211-2211 ◽  
Author(s):  
Teijiro Yonezawa ◽  
Hiroshi Nakatsuji ◽  
Takashi Kawamura ◽  
Hiroshi Kato
Keyword(s):  
Valence Electron ◽  
Electron Systems ◽  
Semi Empirical

The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion

1966 ◽  
Vol 19 (9) ◽  
pp. 1567 ◽  
Author(s):  
RD Brown ◽  
EK Nunn
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Electron Energy ◽  
Electronic Structures ◽  
Valence Electron ◽  
Bond Orders ◽  
Bond Lengths ◽  
Molecular Orbital Study ◽  
Crystalline Environment ◽  
Asymmetric Stretch

A VESCF molecular-orbital study of the electronic structure of the triiodide anion in its crystalline environment in caesium triiodide and in tetraphenylarsonium triiodide reveals the effect of the lattices upon the electronic structures. The calculated total valence-electron energy as a function of the position of the central iodine nucleus provides an understanding of the observed geometries of the anion in the two crystals. The energy plot also implies that the asymmetric stretch of the triiodide is strongly anharmonic in the crystal. A satisfactory correlation exists between observed iodine : iodine bond lengths and computed bond orders.

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