화학공학소재연구정보센터
Chemical Physics Letters, Vol.471, No.4-6, 315-321, 2009
A simple, yet reliable, direct diabatization scheme. The (1)Sigma(+)(g) states of C-2
We report a simple, yet reliable, scheme for the direct diabatization of two adiabatic states showing an avoided intersection. The method requires only discrete ab initio points for the adiabatic curves, but can provide also a robust tool for analytic modeling purposes. The approach is illustrated for the dicarbon molecule. (C) 2009 Elsevier B. V. All rights reserved.