화학공학소재연구정보센터
Chemical Physics Letters, Vol.424, No.4-6, 425-431, 2006
Direct fit of extended Hartree-Fock approximate correlation energy model to spectroscopic data
By direct-fitting the parameters in the physically motivated extended Hartree-Fock approximate correlation energy model to spectroscopic data, potential curves have been obtained for a variety of diatomic systems that mimic the ro-vibrational data often within much less than 1 cm(-1), The approach offers a simple, yet accurate, scheme for modeling the two-body terms that are the leading contributions in a cluster expansion of potential energy surfaces of larger dimensionality. (c) 2006 Elsevier B.V. All rights reserved.