TY - JOUR
T1 - Zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline
AU - Quinet, Olivier
AU - Champagne, Benoît
AU - Kirtman, Bernard
PY - 2003/8/29
Y1 - 2003/8/29
N2 - The first-order zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline has been determined analytically at the time-dependent Hartree-Fock level of approximation using schemes based on the 2n + 1 rule and the interchange relations. This correction may represent a large contribution to the total β(-2ω; ω, ω) response for high frequencies.
AB - The first-order zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline has been determined analytically at the time-dependent Hartree-Fock level of approximation using schemes based on the 2n + 1 rule and the interchange relations. This correction may represent a large contribution to the total β(-2ω; ω, ω) response for high frequencies.
KW - para-Nitroaniline
KW - Second harmonic generation
KW - Time-dependent Hartree-Fock
KW - Zero-point vibrational averaging
UR - http://www.scopus.com/inward/record.url?scp=0042470694&partnerID=8YFLogxK
U2 - 10.1016/S0166-1280(03)00274-4
DO - 10.1016/S0166-1280(03)00274-4
M3 - Article
AN - SCOPUS:0042470694
SN - 0166-1280
VL - 633
SP - 199
EP - 207
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 2-3
ER -