Premium
Static jahn‐teller distortion in the tri‐phenylene mono‐negative ion
Author(s) -
I'Haya Y. J.,
Nakayama M.,
Iwabuchi T.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560050827
Subject(s) - jahn–teller effect , triphenylene , ion , distortion (music) , linear combination of atomic orbitals , ground state , chemistry , phenylene , atomic physics , computational chemistry , crystallography , materials science , density functional theory , physics , molecule , organic chemistry , amplifier , optoelectronics , cmos , basis set , polymer
An MC‐LCAO‐MO method was employed to study a static Jahn‐Teller distortion in the ground state of the triphenylene mono‐negative ion. An SCF type iterative calculation with CI was carried out for the ground state of the anion in both D 3 h and C 2 v molecular geometries to obtain most stable conformations. It was found that the anion in the C 2 v geometry is more stable than that in the D 3 h geometry. The calculated lower transition energies are in good agreement with observed values.