Ab initio potential energy surfaces for the two lowest 1A′ states of H+3
Ab initio potential energy surfaces for the two lowest 1A′ states of H+3
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DOI：
10.1063/1.469686
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发表时间：
1995-08
影响因子：
4.4
通讯作者：
A. Ichihara;K. Yokoyama
中科院分区：
文献类型：
--
作者：
A. Ichihara;K. Yokoyama
采用全组态相互作用方法，在[8s6p2d1f]高斯基组下，计算了H+3分子两个最低1A′电子态的三维势能面.通过对680种不同空间构型的势能计算，得到了1A′基态的能量极小值和两个表面避免交叉的特征.这些表面将有助于详细研究H+和H2碰撞中的电荷转移和化学反应。
Three‐dimensional potential energy surfaces of H+3 in the two lowest 1A′ electronic states have been calculated by the full configuration interaction method with a [8s6p2d1f] Gaussian‐type basis set. The features of the avoided crossing of two surfaces as well as the energy minimum of the 1A′ ground state have been produced by the potential calculation at 680 different spatial geometries. These surfaces should be useful for the detailed studies of charge transfer and chemical reaction in the H+ and H2 collisions.