Self-consistent-field study of electrical properties and their derivatives for the isoelectronic series NH-2, H2O and FH+2
Résumé
Dipole moments, quadrupole moments, dipole polarizabilities and their derivatives are reported for the isoelectronic, isostructural molecules NH-2, H2O and FH+2. They were determined by using self-consistent-field wavefunctions and large Gaussian basis sets which included a number of diffuse orbitals. The results for NH-2 are particularly sensitive to the exponents of the latter. © 1987.