NSF Young Investigator: New Molecular Orbital Theories of Electronically Excited States

本研究属于化学学部理论与计算化学项目，由美国国家科学基金会青年研究者奖励计划支持，涉及制定和实施新的电子结构方法，用于计算分子和气体表面系统的电子激发态。此外，人们正在寻求与动力学理论的联系，以允许对能量流和这种激发态的化学反应性进行第一性原理预测。在这项由美国国家科学基金会青年研究者奖励计划支持的研究中，正在开发新的理论和计算方法来描述激发态和分子在气相或表面上的化学反应性。

This study in the Theoretical and Computational Chemistry Program of the Chemistry Division is supported through the NSF Young Investigator Awards Program and involves the formulation and implementation of new electronic structure methods for calculating electronically excited states for both molecules and gas-surface systems. Further, connections are being sought to dynamical theories to allow first-principles predictions of energy flow in, and the chemical reactivity of, such excited states. %%% In this study supported by the NSF Young Investigator Awards Program new theoretical and computational methods are being developed for describing the excited electronic states and the chemical reactivity of molecules in the gas phase or on surfaces.