Sum‐frequency generation first hyperpolarizability from time‐dependent Hartree–Fock method
- 1 January 2001
- journal article
- conference paper
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 85 (4-5) , 463-468
- https://doi.org/10.1002/qua.1504
Abstract
A general time‐dependent Hartree–Fock scheme has been implemented using the 2n+1 rule in order to evaluate the sum frequency generation first hyperpolarizability. It has been applied to estimate the second‐order nonlinear optical response of p‐nitroaniline with one fixed frequency in the ultraviolet (UV) domain and one tunable infrared frequency. This scheme has also been employed to determine the antisymmetric isotropic component of the first hyperpolarizability of chiral molecules including helicenes. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001Keywords
This publication has 24 references indexed in Scilit:
- Electronic and Nonlinear Optical Materials: The Role of Theory and ModelingThe Journal of Physical Chemistry A, 2000
- In Situ Monitoring of the Self-Assembly of p-Nitroanilino Terminated Thiol on Gold: a Study by IR-vis Sum-Frequency Generation SpectroscopyPhysica Status Solidi (a), 1999
- Dispersion formulas for hyperpolarizability averagesMolecular Physics, 1998
- Electro-optic response of chiral helicenes in isotropic mediaThe Journal of Chemical Physics, 1998
- Erratum: Spin-unrestricted time-dependent Hartree–Fock theory of frequency-dependent linear and nonlinear optical properties [J. Chem. Phys. 104, 6590 (1996)]The Journal of Chemical Physics, 1996
- Can Quantum Chemistry Provide Reliable Molecular Hyperpolarizabilities?Published by American Chemical Society (ACS) ,1996
- General atomic and molecular electronic structure systemJournal of Computational Chemistry, 1993
- Surface properties probed by second-harmonic and sum-frequency generationNature, 1989
- Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelJournal of the American Chemical Society, 1985
- Coherent Optical Mixing in Optically Active LiquidsPhysical Review Letters, 1966