A computational study of some electric and magnetic properties of gaseous BF_3 and BCI_3

摘要

We present the results of an extended computational study of the electric and magnetic properties connected to Cotton-Mouton birefringences,on the trifluoro- and trichloroborides in the gas phase.The electric dipole polarizabilities,magnetizabilities,quadrupole moments,and higher-order hypersusceptibilities-expressed as quadratic and cubic frequency-dependent response functions- are computed within Hartree-Fock,density-functional,and coupled-cluster response theories employing singly and doubly augmented correlation-consistent basis sets and London orbitals in the magnetic property calculations.The results,which illustrate the capability of time-dependent density-functional theory for electron-rich systems,are compared with available experimental data.Revised values of both experimentally derived quadrupole moment of BF_3,2.72+-0.15 a.u.,and magnetizability anisotropy of BC1_3,-0.45+-0.09 a.u.,both obtained in birefringence experiments that neglect the effects of higher-order hypersusceptibilities,are presented.In the theoretical limit the traceless quadrupole moments of BF_3 and BC1_3 are determined to be 3.00+-0.01 and 0.71+-0.01 a.u.,respectively.