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

化学部理论和计算化学计划的这项研究得到了NSF青年研究员奖计划的支持，涉及到计算分子和气体表面系统的电子激发态的新的电子结构方法的制定和实施。此外，人们正在寻求与动力学理论的联系，以允许对这些激发态中的能量流动和化学反应进行第一性原理预测。在NSF青年研究员奖计划的支持下，正在开发新的理论和计算方法来描述分子在气相或表面上的激发电子态和化学反应活性。

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.