15eV的质子与羟基碰撞的动力学

采用含时密度泛函理论和分子动力学非绝热自洽耦合的方法,全微观研究沿垂直羟基分子轴向入射初动能为15 eV的质子与羟基碰撞过程的电子-离子关联动力学.计算质子和羟基动能、碰撞后羟基电子和离子的运动状态及系统电子密度的实时分布.结果表明:质子与羟基碰撞后俘获羟基的一部分电子被反弹并损失26.7%的初始动能而羟基动能增加.碰撞后丢失1%电子的羟基在保持碰撞前收缩振动的同时向计算边界平动并以93%的中性和7%的+1价的几率存在.

Collision Dynamics of Hydroxyl and Proton at 15 eV

Under the frame of time-dependent density functional theory( TDDFT) and molecular dynamics,we studied microscopic electronic-ionic association dynamics in collision between hydroxyl and proton which moves toward molecular axis of hydroxyl with 15 eV initial kinetic energy. Energies of projectile and target,electron and vibration excitations of target and real time distribution of electron density are identified. It is found that proton captures electrons of hydroxyl in collision and it rebounds from the target with loss of 26.7% of initial kinetic energy. While the kinetic energy of hydroxyl increases and hydroxyl moves toward to numerical boundary accompanied with stretch oscillation. Hydroxyl loses 1% electrons and exists as neutral and ＋1 valence forms with 93% and 7%probabilities respectively.