Energy Transfer, Complex Formation and Unimolecular Decay in Few-Body Systems

Ezra教授得到了理论和计算化学计划的资助，该计划使用经典和量子力学研究能量转移和单分子衰变，使用经典轨迹方法研究离子与中性分子的碰撞，以及用半经典方法研究双电子原子双激发态中的电子关联。该项目的目标是加强我们对这些过程的理解，深入了解分子内能量流动和单分子衰减率之间的关系，并开发一种新的双电子关联方法。要研究的例子有HoOH分子、带有分子氮的锂正离子和氦原子。分子内的能量转移，导致其解离成碎片，以及离子和中性分子之间的低能量碰撞，导致振动激发的离子失活，将由经典力学和量子力学相结合来研究。这是分子内和分子间能量转移的两个最基本的过程。

Professor Ezra is supported by a grant from the Theoretical and Computational Chemistry Program to study energy transfer and unimolecular decay using both classical and quantum mechanics, ion-neutral molecule collisions by classical trajectory methods, and electron correlation in doubly-excited states of two-electron atoms by semiclassical methods. The goals of the project are to enhance our understanding of these processes, to obtain insight into the relation between intramolecular energy flow and unimolecular decay rates, and to develop a novel approach to two-electron correlation. The examples to be studied are the HOOH molecule, the Li positive ion with molecular nitrogen, and the helium atom. %%% The transfer of energy within a molecule, leading up to its dissociation into fragments, and the low-energy collisions between an ion and a neutral molecule, resulting in deactivation of the vibrationally-excited ion, will be studied by a combination of classical and quantum mechanics. These are two of the most fundamental processes by which energy is transferred within and between molecules.