FIRST-ORDER REDUCTION FACTORS FOR THE T-1U-CIRCLE-TIMES-H(G) JAHN-TELLER SYSTEM

Citation
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
ISSN journal
09429352
Volume
200
Year of publication
1997
Part
1-2
Pages
103 - 110
Database
ISI
SICI code
0942-9352(1997)200:<103:FRFFTT>2.0.ZU;2-9
Abstract
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.