Szabó Péter, Gustafsson Magnus
Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.
Royal Belgian Institute for Space Aeronomy (BIRA-IASB), Avenue Circulaire 3, 1180 Brussels, Belgium.
J Chem Phys. 2023 Oct 14;159(14). doi: 10.1063/5.0170577.
We have developed the polyatomic extension of the established [M. Gustafsson, J. Chem. Phys. 138, 074308 (2013)] classical theory of radiative association in the absence of electronic transitions. The cross section and the emission spectrum of the process is calculated by a quasiclassical trajectory method combined with the classical Larmor formula which can provide the radiated power in collisions. We have also proposed a Monte Carlo scheme for efficient computation of ro-vibrationally quantum state resolved cross sections for radiative association. Besides the method development, the global potential energy and dipole surfaces for H + CN collisions have been calculated and fitted to test our polyatomic semiclassical method.
我们已经在不考虑电子跃迁的情况下，对已有的[M. 古斯塔夫松，《化学物理杂志》138, 074308 (2013)]经典辐射缔合理论进行了多原子扩展。该过程的截面和发射光谱通过准经典轨迹方法结合经典拉莫尔公式来计算，经典拉莫尔公式可以提供碰撞中的辐射功率。我们还提出了一种蒙特卡罗方案，用于高效计算辐射缔合的转动 - 振动量子态分辨截面。除了方法开发之外，还计算并拟合了H + CN碰撞的全局势能和偶极面，以检验我们的多原子半经典方法。
