Studies of Vibrationally and Rotationally Exited Polyatomic Molecules Using Almost Degenerate Perturbation Theory

这个理论与计算化学的项目 该计划将研究分子内的再分布， 旋转和振动能量，是许多 化学动力学方面。随着激光的出现， 这些化学事件现在可以在实验上仔细检查， 国与国之间的水平。 本研究的目的是 发展理论方法来阐明机制， 这种能量流动的路径。 几乎退化方法 微扰理论将被开发，以允许调查 能量制度和国家迄今无法达到的密度 其他方法。 这将有助于确定 多重共振相互作用的影响， 态密度的增加导致统计上的类似 与反应速率理论相关的性质。

This project in the Theoretical and Computational Chemistry Program will investigate intramolecular redistribution of rotational and vibrational energy, a key component in many aspects of chemical dynamics. With the advent of the laser, these chemical events can now be experimentally scrutinized at the state-to-state level. The objective of this research is to develop theoretical methods to elucidate the mechanisms and pathways of this energy flow. The method of Almost Degenerate Perturbation Theory will be developed to allow investigation of energy regimes and densities of states hitherto unattainable by other methods. This will allow for determination of how the effects of multiple resonance interactions combined with increasing densities of states leads to the statistical like properties associated with reaction rate theories.