Cp. Moate et al., INVERSION SPLITTINGS AND REDUCTION FACTORS FOR THE H-CIRCLE-TIMES(H-CIRCLE-PLUS-G) JAHN-TELLER SYSTEM, Zeitschrift für physikalische Chemie, 200, 1997, pp. 137-145
Citations number
11
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
The HX(h+g) Jahn-Teller (JT) problem in icosahedral symmetry is analys
ed up to linear terms in the hamiltonian using an analytical unitary-t
ransformation method. This unitary transformation results in states wh
ich are automatically vibronic, removing the need to multiply electron
ic states by displaced simple harmonic oscillator functions. Minima on
the energy surface of D-5d and D-3d symmetry are found, and the dynam
ic JT problem is solved for the case of D-3d minima by introducing tun
neling between different minima. Projection-operator techniques are us
ed to find the required symmetrized tunneling states, allowing the cor
responding inversion splitting and reduction factors to be calculated.
The highest occupied molecular orbital (HOMO) in the fullerene C-60 i
s of H symmetry, so that the work presented here represents a possible
model for the ground state of the cation C-60(+).