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 belicenes.
| Original language | English |
|---|---|
| Pages (from-to) | 463-468 |
| Number of pages | 6 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 85 |
| Issue number | 4-5 |
| DOIs | |
| Publication status | Published - 15 Nov 2001 |
Keywords
- 2n + 1 rule
- Antisymmetric isotropic component of β
- Chiral molecules
- First hyperpolarizability
- p-nitroaniline
- Sum-frequency generation
- Time-dependent Hartree-Fock