화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.101, No.23, 4263-4270, 1997
Energies and Derivative Couplings in the Vicinity of a Conical Intersection Using Degenerate Perturbation-Theory and Analytic Gradient Techniques .1.
Analytic gradient techniques in conjunction with degenerate perturbation theory are used to analyze the energetics and the derivative couplings in the vicinity of a conical intersection. The precision of the analytic gradient based evaluation of the derivative couplings in the vicinity of a conical intersection is established. An approach for the rigorous treatment of two-dimensional Jahn-Teller problems in the absence of C-3v symmetry is suggested.