Linear and Non-linear Polarizabilities for P2(X1Σg +)

Abstract

Abstract Electric polarizabilities and hyperpolarizabilities were calculated from accurate self-consistent field wavefunctions for P2. The following values are reported, using the experimental bond length of 1.8934 Å: dipole polarizability αzz = 69.83 and αxx = 41.20 e2 a0 2 Eh-1 , second dipole hyperpolarizability γzzzz = 17 040, γxxxx= 11 581 and γxxzz = 4724 e4a0 4Eh -3, quadrupole polarizability, Czz „zz = 276.14, Cxz,xz = 232.64 and Cxx,xx = 151.25 e2 a0 4Eh -1 , dipole-octopole polarizability, Ez,zzz, = 331.00 and Ex,xxx = -154.66 e2 a0 4Eh -1 and for the dipole-dipole-quadrupole hyperpolarizability, Bzz,zz = - 2441, Bxz,xz = - 1442, Bxx,zz = 866 and Bxx,xx = - 1411 e3a0 4Eh-2.