Quantum-Chemical and Classical-Dynamics Calculations for Penning Ionization H_2O + He~*(2~1S) → H_2O~+ + He + e~-. Comparison with the Metastable He~*(2~3S)

Toshimasa Ishida

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Quantum-Chemical and Classical-Dynamics Calculations for Penning Ionization H_2O + He~(2~1S) → H_2O~+ + He + e~-. Comparison with the Metastable He~(2~3S)

机译：潘宁电离H_2O + He〜*（2〜1S）→H_2O〜+ + He + e〜-的量子化学和经典动力学计算。与亚稳态He〜*（2〜3S）的比较

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An ab initio and trajectory calculation is performed for the Penning ionization system H_2O + He~*(2~3S) → H_2O~+(~2B_2, ~2A_1, ~2B_2) + He + e~-. The Feshbach projection-operator method is employed to calculate the potential-energy surfaces (PES) of the resonance state and the partial widths for individual partial ionization. An attractive well near the oxygen lone pairs and a long-range barrier are found. The well is deeper but smaller than the corresponding well for H_2O-He(2~3S). Quasiclassical trajectory calculations are performed at H_2O rotational temperatures of 300, 150, and 25 K based on the PES and the widths. The trajectories are drawn into an attractive H_2O lone pair region less strongly with decreasing rotation frequency than those for the 2~3S system. It is also found that fewer trajectories ionize at lower energy. These two results are due to the long-range barrier and the smaller well of the resonance PES for the present system.

机译：对Penning电离系统H_2O + He〜*（2〜3S）→H_2O〜+（〜2B_2，〜2A_1，〜2B_2）+ He + e〜-进行从头算和轨迹计算。 Feshbach投影算子方法用于计算共振状态的势能面（PES）和各个部分电离的部分宽度。在氧孤对附近有一个吸引人的井，并且有一个远距离的障碍。该井比H_2O-He（2〜3S）的对应井更深，但更小。基于PES和宽度，在300、150和25 K的H_2O旋转温度下执行准经典轨迹计算。与2〜3S系统相比，随着旋转频率的降低，这些轨迹被吸引到一个有吸引力的H_2O孤对区域。还发现较少的轨迹在较低的能量下电离。这两个结果归因于本系统的长距离势垒和共振PES的较小阱。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第13期|共6页
作者
Toshimasa Ishida;
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中图分类物理化学（理论化学）、化学物理学;
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1. Quantum-Chemical and Classical-Dynamics Calculations for Penning Ionization H_2O + He~*(2~1S) → H_2O~+ + He + e~-. Comparison with the Metastable He~*(2~3S) [J] . Toshimasa Ishida The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第13期

机译：潘宁电离H_2O + He〜*（2〜1S）→H_2O〜+ + He + e〜-的量子化学和经典动力学计算。与亚稳态He〜*（2〜3S）的比较
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Quantum-Chemical and Classical-Dynamics Calculations for Penning Ionization H_2O + He~*(2~1S) → H_2O~+ + He + e~-. Comparison with the Metastable He~*(2~3S)

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Quantum-Chemical and Classical-Dynamics Calculations for Penning Ionization H_2O + He~(2~1S) → H_2O~+ + He + e~-. Comparison with the Metastable He~(2~3S)