ACCURATE SCF CALCULATIONS OF THE MULTIPOLE MOMENTS AND POLARIZABILITIES OF ACETYLENE, ETHYLENE AND ETHANE

The quadrupole moment and hexadecapole moment tensors, the diamagnetic contributions to the magnetizability tensors, and the polarizability tensors of acetylene, ethylene and ethane are calculated using SCF wavefunctions close to the Hartree-Fock limit. The calculated elements of the polarizability tensors are in good agreement with expiremental results. The calculated and experimental values for the quadrupole moment of ethylene are in good agreement, but this is not the case for the quadrupole moment of ethane, and a possible reason for this discrepancy is discussed. © 1979.