Smucker J, Montgomery J A, Bredice M, Rozman M G, Côté R, Sadeghpour H R, Vrinceanu D, Kharchenko V
Department of Physics, University of Connecticut, Storrs, Connecticut 06269, USA.
Department of Physics, University of Massachusetts Boston, Boston, Massachusetts 02125, USA.
J Chem Phys. 2022 Aug 7;157(5):054303. doi: 10.1063/5.0100357.
A semiclassical model describing the charge transfer collisions of C fullerene with different slow ions has been developed to analyze available observations. These data reveal multiple Breit-Wigner-like peaks in the cross sections, with subsequent peaks of reactive cross sections decreasing in magnitude. Calculations of charge transfer probabilities, quasi-resonant cross sections, and cross sections for reactive collisions have been performed using semiempirical interaction potentials between fullerenes and ion projectiles. All computations have been carried out with realistic wave functions for C's valence electrons derived from the simplified jellium model. The quality of these electron wave functions has been successfully verified by comparing theoretical calculations and experimental data on the small angle cross sections of resonant C+C collisions. Using the semiempirical potentials to describe resonant scattering phenomena in C collisions with ions and Landau-Zener charge transfer theory, we calculated theoretical cross sections for various C charge transfer and fragmentation reactions which agree with experiments.
已开发出一种半经典模型来描述C富勒烯与不同慢离子的电荷转移碰撞，以分析现有观测结果。这些数据揭示了截面中多个类似Breit-Wigner的峰，随后反应截面的峰在幅度上逐渐减小。利用富勒烯与离子弹丸之间的半经验相互作用势，对电荷转移概率、准共振截面和反应碰撞截面进行了计算。所有计算均使用了从简化的凝胶模型导出的C价电子的实际波函数。通过比较共振C+C碰撞小角度截面的理论计算和实验数据，成功验证了这些电子波函数的质量。利用半经验势描述C与离子碰撞中的共振散射现象以及Landau-Zener电荷转移理论，我们计算了各种C电荷转移和碎片化反应的理论截面，其与实验结果相符。
