par Neisius, Daniel ;Verhaegen, Georges
Référence Chemical physics letters, 66, 2, page (358-362)
Publication Publié, 1979-10
Article révisé par les pairs
Résumé : Transferable gaussian CH and CC bond functions and a C lone-pair function were optimized and compared to conventional polarization functions. The exponents (α) and position (γ,β) of these functions are α = 0.9, γ = 0.27 for CH bonds; α = 1.2, γ = 0.50 for CC bonds; α = 0.3, β = 0.47 for C lone-pair. © 1979.