Classical Mechanics and Stabilization Type Methods to Extract Molecular Motions from Experimental Measurements and/or Large Scale Quantum Theoretical Calculations

理论与计算化学计划 化学部支持泰勒教授的工作， 分子能级的混沌行为 高激发振动态和中间共振态 过渡态络合物 这种能量水平由 局部动态绝热势的存在， 在静态分子势和超曲面中很明显。 这些势和运动都与相空间有关 作为周期轨道和降维环面的结构。 泰勒教授使用的是一种经典的分析方法， 产生所需动态势的近似值， 动议。 该研究旨在证明， 方法能够提供物理解释， 分子内的实验和计算研究 振动弛豫和较大分子的光谱。 %%% 当分子被吸收的电高度激发时， 或通过化学反应，它们的数量非常多， 复杂的振动能态， 它们的低能量振动态的模式。 实验和计算方法可以提供数据，但 泰勒教授正在寻找一个相对简单， 分析结果的方法，将产生定性 洞察系统的动态。

The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting work by Professor Taylor on the chaotic behavior of the energy levels of molecules in highly excited vibrational states and in intermediate resonant transition state complexes. Such energy levels are governed by local dynamic adiabatic potentials whose existence is not evident in the static molecular potentials and hypersurfaces. These potentials and motions are related to phase space structures as periodic orbits and reduced dimension tori. Professor Taylor is using a classical method of analysis which yields approximations to the desired dynamic potentials and to the motions. The research is intended to demonstrate that the method is capable of providing a physical interpretation of experimental and computational studies on intramolecular vibrational relaxation and on the spectra of larger molecules. %%% When molecules are highly excited by absorption of electro- magnetic energy or by chemical reaction, they populate very complex vibrational energy states that are not predictable by the patterns found for their lower energy vibrational states. Experimental and computational methods can provide data, but Professor Taylor is seeking a relatively simple, classical method of analysis of the results that will yield qualitative insight into the dynamics of the systems.