A NEW DIABATIC REPRESENTATION OF THE COUPLED POTENTIAL-ENERGY SURFACES FOR NA(3P P-2)+H2-]NA(3S S-2)+H2 OR NAH+H
A NEW DIABATIC REPRESENTATION OF THE COUPLED POTENTIAL-ENERGY SURFACES FOR NA(3P P-2)+H2-]NA(3S S-2)+H2 OR NAH+H
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DOI：
10.1063/1.461986
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发表时间：
1992-02-15
影响因子：
4.4
通讯作者：
TRUHLAR, DG
中科院分区：
文献类型：
--
作者：
HALVICK, P;TRUHLAR, DG
本文提出了Na（3 p2P）+ H2 --> Na（3s 2S）+ H2或NaH + H的耦合势能面的一个新的非绝热表象. 新的表示被设计为在对角化时，在化学反应的两个渐近线处以及在三体相互作用区域的圆锥相交处附近，产生两个最低能量2A'绝热态的实际值。 它是经济的评估和便携式。 它适用于猝灭过程和电子非绝热化学反应的动力学计算。
We present a new diabatic representation of the coupled potential energy surfaces for Na(3p 2P) + H2 --> Na(3s 2S) + H2 or NaH + H. The new representation is designed to yield, upon diagonalization, realistic values for the two lowest energy 2A' adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-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.