论文标题
电子电荷传输过程的编码横截面
Coding Cross Sections of an Electron Charge Transfer Process
论文作者
论文摘要
本文介绍了用于计算涉及中性分子和单原子离子的电荷传输过程的横截面的代码的算法。由于尺寸排斥加分散和诱导吸引力，使用了改进的Lennard-Jones功能来计算入口和退出势能表面，并采用了改进的Lennard-Jones函数来计算碰撞动力学。此外，影响入口通道的静电组件被评估为库仑贡献之和，由He $^+$ ion与分子框架上的电荷分布相互作用确定。通过采用Landau-Zener-Stückelberg方法来估算横截面。实施的代码已用于涉及氦阳离子和小的有机分子的系统中，例如甲醇，二甲醇和甲基甲酸。
The paper presents the algorithm of a code written for computing the cross section for a charge transfer process involving a neutral molecule and a monatomic ion. The entrance and exit potential energy surfaces, driving the collision dynamics, are computed employing the Improved Lennard-Jones function that accounts for the role of non-electrostatic forces, due to size repulsion plus dispersion and induction attraction. In addition, electrostatic components, affecting the entrance channels, are evaluated as sum of Coulomb contributions, determined by the He$^+$ ion interacting with the charge distribution on the molecular frame. The cross section is estimated by employing the Landau-Zener-Stückelberg approach. The code implemented has been employed in systems involving helium cation and a small organic molecule, such as methanol, dimethyl ether and methyl formate.
