Formal and Computational Studies of Molecular Dynamics

在这个项目中，理论和计算物理 化学系的化学课程，Kouri教授 将开发、测试和应用新的方法来解决量子问题。 描述分子动力学的力学方程。 感兴趣的方法是（a）变分代数方法， 处理时间无关（积分方程）描述 分子碰撞，包括非弹性碰撞和反应碰撞 （B）求解时间的波包方法 描述分子碰撞的非独立薛定谔方程 （包括气相非弹性碰撞和反应碰撞， 分子-表面碰撞）。 时间的效率 独立变分代数方法将得到改进， 研究了构造最优基函数的方法。 这些 目标代表了对理解的重大贡献 反应性碰撞过程。

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Kouri will develop, test, and apply new methods for solving quantum mechanical equations describing molecular dynamics. Methods of interest are (a) variational algebraic methods for treating time independent (integral equation) description of molecular collisions, including inelastic and reactive processes; and (b) wavepacket methods for solving the time dependent Schrodinger equation describing molecular collisions (including gas phase inelastic and reactive collisions and molecule-surface collisions). The efficiency of time independent variational algebraic methods will be improved by studying ways of constructing optimum basis functions. These objectives represent a major contribution toward understanding of reactive collision processes.