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质子与乙烯分子碰撞的密度泛函理论研究
DFT Studies on Proton-ethylene Collisions
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摘要: 采用含时局域密度近似与分子动力学相结合的方法研究了不同入射速度的质子与乙烯分子碰撞的动力学。计算了质子的能量损失及碰撞后乙烯分子的电子和离子的运动状态，研究了质子的入射方向及入射动能对整个系统的碰撞动力学的影响。计算结果表明，当入射质子的动能较小（E10〈250eV）时，在相同的入射速度下，当质子垂直于分子平面入射时，系统的电离最大，质子俘获的电子多；当质子的入射动能巨。〉250eV时，质子的能量损失与入射方向有密切的关系。Abstract: In the framework of the time-dependent local-density approximation （TDLDA）, which applied to valence electrons, coupled non-adiabatically to molecular dynamics of ions, the micro- scopic mechanisms of collisions between energetic protons and ethylene are studied. Not only the amount of energy lost of the projectile, but also the electron and vibration excitations of the target are identified. In addition, the influences of the collision orientation on the energy loss of the pro ton and excitation dynamics of ethylene are discussed. It is found that the ionization is enhanced and more electrons are captured by the proton when the proton with the impact energy less than 250 eV moves perpendicularly to the molecular plane. A strong relation between the proton energy lost and the impact orientation is obtained when the impact energy is larger than 250 eV.
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