Ab initio fragment orbital theory (AFOT): application to some two-photon-absorbing (TPA) molecules
Abstract
The recently developed AFOT code is applied to investigate the two-photon-absorbing (TPA) properties of some of the bis(styryl) benzene derivatives (BSBD) demonstrated recently to possess large TPA cross sections. The results are compared both with the earlier semi-empirical as well as the more recent density functional calculations.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- July 2004
- DOI:
- 10.1016/j.cplett.2004.04.105
- Bibcode:
- 2004CPL...393...76D
