Theoretical Studies of Vibrational Energy Relaxation in Condensed Media

迈克尔赫尔曼得到了理论和 计算化学计划进行理论研究 关于液体中的振动弛豫。他会申请 路径积分蒙特卡罗计算机模拟技术 振动布居弛豫率的计算 在简单溶剂中的小分子。 他将继续 改进方法学， 在真实的时间离散化的振荡被积函数 路径积分 在项目的初始阶段， 简单溶剂中双金属化合物的振动激发 将被考虑。 在有足够的数字经验之后， 从这些系统中获得的，他将考虑系统与 高度振动激发的双原子化合物和多原子化合物 这就需要全路径积分理论。 %%% 液体中振动弛豫的理论研究 在化学领域很重要，因为 分子获得和失去振动能会影响它们的 化学反应的速率，它们的能量传输特性 以及它们的实验观测光谱。

Michael Herman is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies on vibrational relaxation in liquids. He will apply path-integral Monte Carlo computer simulation techniques to the calculation of the relaxation rate for vibrational populations of small molecules in simple solvents. He will continue to refine the methodology for conditioning of the highly oscillatory integrands which occur in real time discretized path integrals. In the initial phase of the project only low lying vibrational excitations of diatomics in simple solvents will be considered. After sufficient numerical experience has been gained from these systems, he will consider systems with highly vibrationally excited diatomics and polyatomics for which the full path integral theory is required. %%% Theoretical studies of vibrational relaxation in liquids is important in the field of chemistry because the rate at which molecules gain and lose vibrational energy influences their rates of chemical reaction, their energy transport properties and their experimentally observed spectra.