Benchmark calculations of electron impact electronic excitation of the hydrogen molecule
Benchmark calculations of electron impact electronic excitation of the hydrogen molecule
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氢分子电子碰撞电子激发的基准计算
DOI：
10.1088/1361-6455/ab8c58
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
I. Bray
中科院分区：
文献类型：
--
作者：
T. Meltzer;J. Tennyson;Z. Mašín;M. Zammit;L. Scarlett;D. Fursa;I. Bray
我们目前的基准集成和微分截面的电子与H2碰撞使用两种不同的理论方法，即R-矩阵和分子收敛紧耦合。这类似于对H、He和Mg的电子-原子碰撞进行的比较研究。考虑了b3 u+，a3 g+，B1 u+，c3 u，EF 1 g+，C1 u，e3 u+，h3 g+，B′1 u+和d3 u激发态的电子碰撞激发。计算中提出的固定核和绝热核的近似，后者只显示为b3 u+状态。良好的协议，发现所有的过渡。在可用的情况下，我们与现有的实验和推荐的数据进行比较。
We present benchmark integrated and differential cross-sections for electron collisions with H2 using two different theoretical approaches, namely, the R-matrix and molecular convergent close-coupling. This is similar to comparative studies conducted on electron–atom collisions for H, He and Mg. Electron impact excitation to the b3Σu+, a3Σg+, B1Σu+, c3Πu, EF1Σg+, C1Πu, e3Σu+, h3Σg+, B′1Σu+ and d3Πu excited electronic states are considered. Calculations are presented in both the fixed nuclei and adiabatic nuclei approximations, where the latter is shown only for the b3Σu+ state. Good agreement is found for all transitions presented. Where available, we compare with existing experimental and recommended data.