New theoretical predictions of the static and frequency dependent polarizabilities of C60 are reported. Using the linear response coupled cluster approach with singles and doubles (LR-CCSD) and a basis set specially designed to treat the molecular properties in external electric field we obtained 82.20ų and 83.62 ų for static and dynamic (? = 1064nm) polarizabilities. These numbers are in a good agreement with experimentally inferred data of 76.5±8 ų znc 79±4 ų, [R/ Antoine, dt al., J. Chem. Phys. 110, 9771 (1999); A. Ballard, et al., J. Chem. Phys. 113. 5732 (2000)]. The reported results were obtained with the highest wavefunction-based level of theory ever applied to the C60 system.
Revised: April 7, 2011 |
Published: December 14, 2008
Citation
Kowalski K., J.R. Hammond, W.A. De Jong, and A.J. Sadlej. 2008.Coupled Cluster Calculations for Static and Dynamic Polarizabilities of C60.Journal of Chemical Physics 129, no. 22:226101.PNNL-SA-60838.doi:10.1063/1.3028541