scholarly journals Semi-Empirical ASMO SCF Method for the Valence Electron System. The Electronic Structures of Protonated Pyridinium and Diazinium Cations

1969 ◽  
Vol 42 (4) ◽  
pp. 923-928 ◽  
Author(s):  
Hiroshi Kato ◽  
Hajime Katô ◽  
Hideyuki Konishi ◽  
Teijiro Yonezawa
Keyword(s):  
Electronic Structures ◽  
Valence Electron ◽  
Electron System ◽  
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.

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

Ein neues Baumuster für ein heteronukleares 11 - Valenzelektronensystem: gefaltete 1∞[SnBi]2-Zickzack-Ketten in der Struktur von K2[SnBi] / A Novel Structure Pattern for a Heteronuclear 11 Valence Electron System: Folded 1∞[SnBi]2- Zigzag Chains in the Structure of K2[SnBi]

1996 ◽  
Vol 51 (9) ◽  
pp. 1301-1304 ◽  
Author(s):  
Matthias Asbrand ◽  
Brigitte Eisenmann
Keyword(s):  
Crystal Structure ◽  
Bond Order ◽  
Valence Electron ◽  
Electron System ◽  
Compound K ◽  
Orthorhombic System ◽  
Space Group ◽  
Structure Pattern ◽  
Novel Structure

The compound K2[SnBi] was prepared by reaction of stoichiometric amounts of the elements in graphitized quartz ampoules. K2[SnBi] crystallizes in the orthorhombic system, space group Pbcm (No 57), Z = 4, with a = 680,4(3), b = 1339,(4) and c = 649,9(3) pm. The crystal structure of K2[SnBi] is characterized by folded infinite 1∞[SnBi] zigzag chains of alternating Sn and Bi atoms. The chains are bent at each Bi atom, the Sn atoms are located at the fold of the chain. Apart from the two covalent Sn-Bi bonds, each Sn atom has two additional collinear Sn-Sn contacts in direction of the fold of the chain which in terms of partial bonds can be assigned a bond order of one half. The repeating unit of the chain [Sn2Bi2]4− is strongly related to the isoelectronic butterfly [Si4]6− in Ba3Si4.

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