Méndez Luis, Rabadán Ismanuel
Departamento de Química, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain.
Molecules. 2024 Dec 28;30(1):74. doi: 10.3390/molecules30010074.
Ab initio calculations of cross sections for electron capture by protons in collisions with CO are carried out at energies between 100 eV/u and 50 keV/u, employing a semiclassical method within the Franck-Condon framework. The scattering wave function is expanded in a set of ab initio electronic wave functions of the HCO supermolecule. The calculation is performed on several trajectory orientations to obtain orientation-averaged total cross sections. A two-state model with an exponential interaction between the entrance and the lowest charge transfer channel is proposed to describe the main aspects of the charge transfer process and to estimate the precision of the molecular expansion. The symmetry of the HOMO πg of CO is relevant to choose the signs of the molecular functions and to set up the orientation average of the cross sections. Very good agreement is found with the experimental charge transfer cross sections.
采用弗兰克 - 康登框架下的半经典方法，在100 eV/u至50 keV/u的能量范围内，对质子与一氧化碳碰撞时电子俘获的截面进行了从头算。散射波函数在HCO超分子的一组从头算电子波函数中展开。针对多个轨迹取向进行计算，以获得取向平均的总截面。提出了一个在入射通道和最低电荷转移通道之间具有指数相互作用的双态模型，以描述电荷转移过程的主要方面，并估计分子展开的精度。CO的最高占据分子轨道πg的对称性对于选择分子函数的符号以及建立截面的取向平均很重要。计算结果与实验电荷转移截面非常吻合。
