ANISOTROPY AND TUNNELING SPLITTING IN STRONGLY COUPLED T-1U-CIRCLE-TIMES-H(G) JAHN-TELLER SYSTEMS

Citation
Ym. Liu et al., ANISOTROPY AND TUNNELING SPLITTING IN STRONGLY COUPLED T-1U-CIRCLE-TIMES-H(G) JAHN-TELLER SYSTEMS, Zeitschrift für physikalische Chemie, 200, 1997, pp. 111-117
Citations number
11
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
ISSN journal
09429352
Volume
200
Year of publication
1997
Part
1-2
Pages
111 - 117
Database
ISI
SICI code
0942-9352(1997)200:<111:AATSIS>2.0.ZU;2-P
Abstract
The quadratic T(1u)Xh(g) Jahn-Teller problem is known to contain minim a in the potential-energy surface of D-3d and D-5d symmetries. Previou sly, a shift-transformation method has been used to determine the posi tions of the minima and then projection-operator techniques used to ob tain symmetry adapted vibronic states. We now present results of a new additional scale-transformation procedure which can be used to incorp orate the effect of the different vibrational frequencies in the minim a. It is shown that this anisotropy has a strong influence on the prop erties of this system. In particular, results are obtained for the inv ersion splittings between states associated with the D-3d minima, and they are compared to the simpler isotropic results. The results are of particular interest to studies of C-60 and related compounds, as when the C-60 molecule is doped with an additional electron, it will occup y a T-1u orbital state.