SLOW HEAVY-PARTICLE COLLISION THEORY BASED ON A QUASIADIABATIC REPRESENTATION OF THE ELECTRONIC STATES OF MOLECULES.
SLOW HEAVY-PARTICLE COLLISION THEORY BASED ON A QUASIADIABATIC REPRESENTATION OF THE ELECTRONIC STATES OF MOLECULES.
复制标题
基于分子电子态准绝热表示的慢重粒子碰撞理论。
DOI：
10.1103/physrev.162.98
复制
发表时间：
1967
期刊：
影响因子：
--
通讯作者：
T. F. O'Malley
中科院分区：
文献类型：
--
作者：
T. F. O'Malley
重粒子之间的碰撞会导致电子态的变化（例如电离或激发的变化），被认为是在低速（v≪ 1 au）区域。问题的电子部分以一种既精确又同时最直接地解决碰撞问题的方式进行处理。这是通过引入分子系统的电子哈密顿量 H el 的表示来完成的，该表示是精确的但非对角的。基态是共振理论的共振态和潜在散射态的概括，不受不交叉规则的约束。使用这些状态作为展开基础，碰撞的完整薛定谔方程被简化为重粒子运动的一组有效有限的耦合二体方程。除了小速度之外，唯一进行的近似是玻恩-奥本海默近似。因此，电子问题和耦合重粒子运动的合成问题都可以以与相应的分子稳态计算相当的精度来处理。
Collisions between heavy particles which entail a change in electronic state (such as changes in ionization or excitation) are considered in the low-velocity (v≪ 1 au) region. The electronic part of the problem is treated in a way which is both exact and at the same time lends itself most directly to the solution of the collision problem. This is done by introducing a representation of the electronic Hamiltonian H el for the molecular system which is exact but nondiagonal. The basis states, which are a generalization of the resonant and potential scattering states of resonance theory, are not constrained by the noncrossing rule. Using these states as an expansion basis, the full Schrödinger equation for the collision is reduced to an effectively finite set of coupled two-body equations for the heavy-particle motion. The only approximation made, aside from small velocity, is the Born-Oppenheimer approximation. Therefore, both the electronic problem and the resultant problem of coupled heavy-particle motions may be treated with an accuracy that should be comparable with that of the corresponding molecular-stationary-state calculations.