Effective one-electron approach to proton collisions with molecular hydrogen
Effective one-electron approach to proton collisions with molecular hydrogen
复制标题
质子与氢分子碰撞的有效单电子方法
DOI：
--
复制
发表时间：
2022
期刊：
影响因子：
--
通讯作者：
A. Kadyrov
中科院分区：
文献类型：
--
作者：
C. Plowman;I. Abdurakhmanov;I. Bray;A. Kadyrov
将研究离子-原子碰撞的双中心波包收敛紧耦合方法推广到包括电子俘获通道的质子与氢分子碰撞。我们使用一个模型势来表示作为一个有效的单电子球对称系统的分子靶。这大大简化了目标结构，使我们能够使用现有的代码开发的离子碰撞与单电子目标。计算的电子捕获，单电离和激发过程的总截面一般同意与实验数据和其他理论计算。然而，总电子俘获截面被发现高估的实验数据在低能量，而总电离截面略有低估。此外，我们目前的状态分辨截面捕获到1 s，2 $$ell $$的状态的弹丸之间的偏差是相当大的。我们的研究结果导致整体改善比以前的理论研究，虽然与实验的差异，观察3 p和3d捕获。我们的结论是，处理分子氢作为一个有效的单电子系统内的双中心耦合通道的方法，以单电子目标可以得到合理准确的总截面在中，高能量，而不需要一个复杂的和计算要求高的双电子目标表示。
The two-centre wave-packet convergent close-coupling approach to ion–atom collisions is extended to study proton collisions with molecular hydrogen including electron-capture channels. We use a model potential to represent the molecular target as an effective one-electron spherically symmetric system. This greatly simplifies the target structure, allowing us to use already existing code developed for ion collisions with single-electron targets. Calculated total cross sections for electron capture, single ionisation, and excitation processes generally agree well with experimental data and other theoretical calculations where available. However, the total electron capture cross section is found to overestimate the experimental data at low energies, while the total ionisation cross section is slightly underestimated. Additionally, we present state-resolved cross sections for capture into the 1s, 2 $$ell $$ ℓ , and 3 $$ell $$ ℓ states of the projectile where deviation between various previous calculations is substantial. Our results lead to overall improvement over previous theoretical studies although discrepancies with experiment are observed for 3p and 3d capture. We conclude that treating molecular hydrogen as an effective one-electron system within the two-centre coupled-channel approach to one-electron targets can give reasonably accurate total cross sections at intermediate and high energies, without the need for a complex and computationally demanding two-electron target representation.