低能离子分子碰撞中电子俘获截面的计算  

Calculation of electron capture section in low energy ions-molecule collison

作　　者：陈宏伟[1] 

机构地区：[1]东华理工大学,抚州344000

出　　处：《四川大学学报（自然科学版）》2010年第6期1335-1340,共6页Journal of Sichuan University(Natural Science Edition)

摘　　要：扩展了离子与原子碰撞中的分子过垒模型,将其中的原子轨道对应的转换为分子轨道并利用RHF从头算法求解,通过对多条特征入射轨迹求平均的方法将分子过垒的思想发展到三维碰撞体系中,建立了低能离子与分子碰撞体系的分子过垒模型.并计算了H^+-H_2分子碰撞的电子俘获截面.Molecular Columbic over Barrier Model is expanded so that it can be used to simulate ionsmolecules collision systems. With atom orbitals＇ vanishing, molecular orbitals dominate the calculation and can be worked out by ab-initio method. The expanded MCBM is a three-dimensional model that is a developed one-dimensional MCBM by averaging several characteristic incidences. And one method is introduced that the expanded MCBM simulates large molecules-ions collision system. Single capture cross section of H＋- H2 collision is calculated, which accords with experiments and former theory results.

关 键 词：分子轨道理论 分子过垒模型 离子分子碰撞 

分 类 号：O561.5[理学—原子与分子物理]