EXTENDED VARIATIONAL METHOD FOR CALCULATING MOLECULAR MULTIPOLE POLARIZABILITIES

The improvement proposed by Shukla and Easa to the variational calculation of multipole polarizabilities of atoms has been applied to molecules. The convergence of the technique appears to be fair but the accuracy of the results is strongly dependent on the quality of the initial wavefunction. In the case of methane, the best values of the dipole-quadrupole and pure quadrupole polarizabilities are: (4πε{lunate}o)-1 Ax,yz = 0.719 × 10-40 m4, (4πε{lunate}o)-1 Cxx,xx = 1.562 × 10-50 m5, (4πε{lunate}o)-1 × Cxy,xy = 1.350 × 10-50 m5. © 1979.