
TY  - JOUR
A1  - Brown, RD 
A1  - Nunn, EK 
T1  - The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1966
VL  - 19
IS  - 9
SP  - 1567
EP  - 1576
KW  - 
UR  - https://doi.org/10.1071/CH9661567 
N2  - 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. 
ER  -

