TY - JOUR
T1 - Large vibrational nonlinear optical properties of C60
T2 - A combined Hartree-Fock/density-functional approach
AU - Perpète, Eric A.
AU - Champagne, Benoît
AU - Kirtman, Bernard
PY - 2000/12/1
Y1 - 2000/12/1
N2 - Vibrational contributions to the nonlinear optical properties of an isolated buckminsterfullerene molecule have been computed within the double harmonic oscillator and infinite optical frequency approximations. In our treatment, normal coordinates from density-functional theory are combined with Hartree-Fock electrical properties. Values obtained for the ratio of vibrational to static electronic contributions vary from 0.01 for second-harmonic generation to 0.64 for the electro-optic Kerr effect to 1.26 for degenerate four-wave mixing.
AB - Vibrational contributions to the nonlinear optical properties of an isolated buckminsterfullerene molecule have been computed within the double harmonic oscillator and infinite optical frequency approximations. In our treatment, normal coordinates from density-functional theory are combined with Hartree-Fock electrical properties. Values obtained for the ratio of vibrational to static electronic contributions vary from 0.01 for second-harmonic generation to 0.64 for the electro-optic Kerr effect to 1.26 for degenerate four-wave mixing.
UR - http://www.scopus.com/inward/record.url?scp=3042546758&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.61.13137
DO - 10.1103/PhysRevB.61.13137
M3 - Article
AN - SCOPUS:3042546758
SN - 1098-0121
VL - 61
SP - 13137
EP - 13143
JO - Physical Review. B, Condensed Matter and Materials Physics
JF - Physical Review. B, Condensed Matter and Materials Physics
IS - 19
ER -