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
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.