TY - JOUR
T1 - Hybridization effect upon the vibrational second hyperpolarizability
T2 - An ab initio study of acetylene, ethylene, and ethane
AU - Quinet, Olivier
AU - Champagne, Benoît
PY - 2000/11/1
Y1 - 2000/11/1
N2 - The vibrational second hyperpolarizability of acetylene, ethylene, and ethane has been computed ab initio at the restricted Hartree-Fock (RHF) and second-order Moller-Plesset (MP2) levels with inclusion of the first-order anharmonicity contributions. It turns out that by going from sp3 to sp carbons, [μβ]0,0, [μ2α]1,0, and [μ2α]0,1 increase substantially whereas [α2]0,0 decreases slightly. For the intensity-dependent refractive index (IDRI), this vibrational contribution amounts to 10-20% of the static electronic counterpart, whereas for the anisotropic Kerr constant it attains 50% in the case of C2H2.
AB - The vibrational second hyperpolarizability of acetylene, ethylene, and ethane has been computed ab initio at the restricted Hartree-Fock (RHF) and second-order Moller-Plesset (MP2) levels with inclusion of the first-order anharmonicity contributions. It turns out that by going from sp3 to sp carbons, [μβ]0,0, [μ2α]1,0, and [μ2α]0,1 increase substantially whereas [α2]0,0 decreases slightly. For the intensity-dependent refractive index (IDRI), this vibrational contribution amounts to 10-20% of the static electronic counterpart, whereas for the anisotropic Kerr constant it attains 50% in the case of C2H2.
UR - http://www.scopus.com/inward/record.url?scp=0034321383&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0034321383
SN - 0020-7608
VL - 80
SP - 871
EP - 881
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 4-5
ER -