INFRARED ROTATION AND VIBRATION-ROTATION BANDS OF ENDOHEDRAL FULLERENE COMPLEXES - HE-AT-C60

Authors
JOSLIN CG GRAY CG GODDARD JD GOLDMAN S YANG J POLL JD
Citation
Cg. Joslin et al., INFRARED ROTATION AND VIBRATION-ROTATION BANDS OF ENDOHEDRAL FULLERENE COMPLEXES - HE-AT-C60, Chemical physics letters, 213(3-4), 1993, pp. 377-382
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
213
Issue
3-4
Year of publication
1993
Pages
377 - 382
Database
ISI
SICI code
0009-2614(1993)213:3-4<377:IRAVBO>2.0.ZU;2-P
Abstract
The endohedral fullerene He@C60 is potentially responsible for unident ified infrared bands in molecular clouds. In this species overlap effe cts induce a small dipole moment. We have computed the induced dipole and endohedral potential using self-consistent field Hartree-Fock theo ry. Using these results we have calculated the far-infrared absorption spectrum. This consists of a strong fundamental band at 100-200 cm-1, and a weaker third harmonic at 375-600 cm-1.