A new diabatic representation of the coupled potential energy surfaces for Na(3p2P)+H2rarr;Na(3s2S)+H2or NaH+H

摘要

We present a new diabatic representation of the coupled potential energy surfaces for Na(3p2P)+H2rarr;Na(3s2S)+H2or NaH+H. The new representation is designed to yield, upon diagonalization, realistic values for the two lowest energy2Arsquo;adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the threehyphen;body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.