A simple multiplicative scheme is proposed for the evaluation of the second-order nonlinear susceptibility of molecular crystals from the knowledge of the first hyperpolarizability of small molecular clusters. The principle of this new scheme is illustrated at the semiempirical AMI level for 3-methyl-4-nitroaniline crystal.
|Number of pages||5|
|Journal||Journal of physical chemistry A|
|Publication status||Published - 1 Mar 2001|