Simple Closed-Form Expression for Penning Reaction Rate Coefficients for Cold Molecular Collisions by Non-Hermitian Time-Independent Adiabatic Scattering Theory,Journal of Chemical Theory and Computation

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Simple Closed-Form Expression for Penning Reaction Rate Coefficients for Cold Molecular Collisions by Non-Hermitian Time-Independent Adiabatic Scattering Theory
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2017-12-12 00:00:00 , DOI: 10.1021/acs.jctc.7b01017
Mariusz Pawlak ₁ , Anael Ben-Asher ₂ , Nimrod Moiseyev _{2,

3}

Affiliation

We present a simple expression and its derivation for reaction rate coefficients for cold anisotropic collision experiments based on adiabatic variational theory and time-independent non-Hermitian scattering theory. We demonstrate that only the eigenenergies of the resulting one-dimensional Schrödinger equation for different complex adiabats are required. The expression is applied to calculate the Penning ionization rate coefficients of an excited metastable helium atom with molecular hydrogen in an energy range spanning from hundreds of kelvins down to the millikelvin regime. Except for trivial quantities like the masses of the nuclei and the bond length of the diatomic molecule participating in the collision, one needs as input data only the complex potential energy surface (CPES). In calculations, we used recently obtained ab initio CPES by D. Bhattacharya et al. ( J. Chem. Theory Comput. 2017, 13, 1682−1690) without fitting parameters. The results show good accord with current measurements ( Nat. Phys. 2017, 13, 35−38).

中文翻译：

非赫米特时间独立绝热散射理论的冷分子碰撞潘宁反应速率系数的简单封闭式表达

基于绝热变分理论和与时间无关的非Hermitian散射理论，我们为冷各向异性碰撞实验提供了一个简单的表达式及其反应速率系数的推导。我们证明，只需要针对不同的复杂绝热体生成的一维Schrödinger方程的本征能。该表达式可用于计算分子氢在从数百开尔文到毫微克尔文范围的能量范围内被激发的亚稳态氦原子与分子氢的潘宁电离速率系数。除了像原子团的质量和参与碰撞的双原子分子的键长之类的琐碎的量之外，仅需要复杂的势能面（CPES）作为输入数据。在计算中，我们使用了D最近获得的从头算起的CPES。Bhattacharya等。（J.化学。理论计算。 2017年，13，1682年至1690年），而不拟合参数。实验结果显示，电流测量好的协议（纳特。物理学。 2017年，13，35-38）。

更新日期：2017-12-12

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