Theoretical Studies of Reactive Molecular Processes

Yngve Ohrn和Erik Deumens得到了理论研究基金会的资助。 和计算化学计划，以发展电子核动力学， 一个通用的方法来找到近似解的时间依赖 薛定谔方程 通过在非玻恩-奥本海默方程中求解这个方程 也就是说，把原子核和电子放在一个相等的位置上， 立足点，他们的方法避免了广泛的计算潜力 能量表面点和非绝热耦合项， 传统的方法。 代价是， 粒子被处理，但由于计算能力的进步，这 方法具有经济竞争力。 应用包括氢 多原子的抽象反应和离解重组 分子阳离子。 基本化学反应是动力学事件， 参与的电子和原子核。 这种动力学被描述为 在最基本的水平上由含时薛定谔方程。 求解该方程的一般方法将得到反应速率 对于那些很难得到的基本化学反应 实验性的

Yngve Ohrn and Erik Deumens are supported by a grant from the Theoretical and Computational Chemistry Program to develop electron nuclear dynamics, a general approach to find approximate solutions to the time-dependent Schrodinger equation. By solving this equation in a non-Born-Oppenheimer way, that is, by placing the nuclei and the electrons on an equal footing, their method avoids the extensive computation of potential energy surface points and nonadiabatic coupling terms required by traditional approaches. The trade-off is an increase in the number of particles to be treated, but due to advances in computational power, this method is economically competitive. Applications include hydrogen abstraction reactions and dissociative recombinations of polyatomic molecular cations. Elementary chemical reations are dynamical events involving the participating electrons and atomic nuclei. Such dynamics are described at the most fundamental level by the time-dependent Schrodinger equation. A general approach to solving this equation will yield reaction rates for elementary chemical reactions which are difficult to obtain experimentally.