Jw. Zou et al., A quantitative structure-property relationship study on laser-induced Kerrconstants for pure liquids, CHIN J ST C, 20(4), 2001, pp. 302-305
Ab initio optimizations at HF/6-31G* level and subsequent electrostatic pot
ential calculations have been performed for a group of 53 liquid molecules.
Linear correlation of laser-induced Kerr constants for these pure liquids
to the theoretical descriptors has been established by using multiple regre
ssion, the relationship can be expressed as follows: B-rel = -8.0646 epsilo
n (LUMO) + 3.6827 epsilon (HOMO) + 0.8000 mu + 0.5481 V-min + 3.6017 (N=53,
R= 0.9775, Sd=0.1408, F=257.66, P<0.0000). The signification of each quant
ity has been analyzed from the viewpoints of interactions between the laser
beams and the liquid molecules as well as intermolecular interactions of t
he pure liquids.