Calculation of Static Hyperpolarisabilities of Donor-Acceptor Systems Using a Desktop Molecular Modelling Package

摘要

A method for calculating the first static hyperpolarisability (beta_0) values of donor-acceptor molecules using a desktop molecular modelling package is presented. The beta_0 values are deduced from a two-state model using geometries from AMI and dipole moments from ZINDO/s calculations. The estimated beta_0 values are in reasonable agreement with reported EFISH values. This method involves the use of a conventional PC and a molecular modelling package and does not require powerful workstations or long computational times.