Čurík Roman, Hvizdoš Dávid, Greene Chris H
J. Heyrovský Institute of Physical Chemistry, ASCR, Dolejškova 3, 18223 Prague, Czech Republic.
J. Heyrovský Institute of Physical Chemistry, ASCR, Dolejškova 3, 18223 Prague, Czech Republic and Institute of Theoretical Physics, Faculty of Mathematics and Physics, Charles University in Prague, V Holešvičkách 2, 180 00 Prague, Czech Republic.
Phys Rev Lett. 2020 Jan 31;124(4):043401. doi: 10.1103/PhysRevLett.124.043401.
The HeH^{+} cation is the simplest molecular prototype of the indirect dissociative recombination (DR) process that proceeds through electron capture into Rydberg states of the corresponding neutral molecule. This Letter develops the first application of our recently developed energy-dependent frame transformation theory to the indirect DR processes. The theoretical model is based on the multichannel quantum-defect theory with the vibrational basis states computed using exterior complex scaling of the nuclear Hamiltonian. The ab initio electronic R-matrix theory is adopted to compute quantum defects as functions of the collision energy and of the internuclear distance. The resulting DR rates are convolved over the beam energy distributions relevant to a recent experiment at the Cryogenic Storage Ring, giving good agreement between the experiment and the theory.
HeH⁺ 阳离子是间接离解复合(DR)过程中最简单的分子原型,该过程通过电子俘获到相应中性分子的里德堡态来进行。本文首次将我们最近开发的能量相关框架变换理论应用于间接DR过程。理论模型基于多通道量子亏损理论,其振动基态使用核哈密顿量的外部复标度来计算。采用从头算电子R矩阵理论来计算作为碰撞能量和核间距函数的量子亏损。将得到的DR速率与低温储存环近期一项实验相关的束流能量分布进行卷积,实验与理论结果吻合良好。