Qc. Qiu et al., FIRST-ORDER REDUCTION FACTORS FOR THE T-1U-CIRCLE-TIMES-H(G) JAHN-TELLER SYSTEM, Zeitschrift für physikalische Chemie, 200, 1997, pp. 103-110
Citations number
12
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
It is now well-known that the electron-phonon interaction, and hence t
he Jahn-Teller (JT) effect, is important in understanding the properti
es of C-60 and related molecules. The T(1u)Xh(g) JT system is of parti
cular importance as this will be the JT effect displayed by C-60 molec
ules doped with an electron. In this paper, first-order JT reduction f
actors are derived for the T(1u)Xh(g) Jahn-Teller system using symmetr
y-adapated vibronic ground and inversion states pertaining to either p
entagonal (D-5d) or trigonal (D-3d) wells in the potential energy surf
ace. Analytical expressions are obtained for all possible first-order
reduction factors for T-1g and H-g operators both between and within t
he pentagonal and trigonal wells. The results are formulated in terms
of reduced matrix elements, so that the Clebsch-Gordan coefficients fu
r I-h symmetry can be used throughout the calculations.