Dynamics of low-energy electron attachment to formic acid.
Dynamics of low-energy electron attachment to formic acid.
复制标题
低能电子附着到甲酸的动力学。
作者：
T. Rescigno;C. Trevisan;A. Orel
低能电子（< 2ev）可以通过共振解离附着过程裂解气相甲酸（HCOOH）分子。最近的实验表明，这种碰撞的主要反应产物是形成离子（HCOO-）和氢原子。利用第一性原理的电子散射计算，我们已经确定了负责的负离子态是一个瞬态π *阴离子。对称性的考虑决定了相关的解离动力学本质上是多原子的：第二个阴离子表面与第一个阴离子表面通过圆锥形相交连接，涉及到动力学，并且瞬态阴离子在解离到观察到的稳定产物之前必须变形成非平面几何形状。
Low-energy electrons (<2 eV) can fragment gas phase formic acid (HCOOH) molecules through resonant dissociative attachment processes. Recent experiments have shown that the principal reaction products of such collisions are formate ions (HCOO-) and hydrogen atoms. Using first-principles electron scattering calculations, we have identified the responsible negative ion state as a transient pi* anion. Symmetry considerations dictate that the associated dissociation dynamics are intrinsically polyatomic: a second anion surface, connected to the first by a conical intersection, is involved in the dynamics and the transient anion must necessarily deform to nonplanar geometries before it can dissociate to the observed stable products.