论文标题
基准测试改进的统计绝热通道模型，用于竞争非弹性和反应性过程
Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes
论文作者
论文摘要
非弹性碰撞和基本化学反应通过中间碰撞复合物的形成和随后的衰变而进行，并在势能表面上具有深层良好的良好，对准确的完全量子机械方法（例如密切偶联方法）构成了挑战。在这项研究中，我们使用统计量子方法报告了这些复杂模式过程的温度依赖性状态对状态速率系数的理论预测。这种统计绝热通道模型通过直接比较，使用文献中的精确速率系数（H2 + H +，HD + H +，SH + + H和CH + H）的精确速率系数进行了比较。对于所有考虑的系统，至少对于主要的过渡和低温，发现了小于因子2的误差，这对于上述学科中的应用非常准确。
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate fully quantum mechanical approaches, such as the close-coupling method. In this study, we report on the theoretical prediction of temperature-dependent state-to-state rate coefficients for these complex-mode processes, using a statistical quantum method. This statistical adiabatic channel model is benchmarked by a direct comparison using accurate rate coefficients from the literature for a number of systems (H2 + H+, HD + H+, SH+ + H, and CH+ + H) of interest in astrochemistry and astrophysics. For all of the systems considered, an error of less than factor 2 was found, at least for the dominant transitions and at low temperatures, which is sufficiently accurate for applications in the above mentioned disciplines.
