A Theoretical Investigation of Molecular Ground and Excited States

在这项研究中，在理论和计算化学 电子从头算化学系 结构方法被用来研究地面， 分子系统的激发态 重点是 各种多参考相关方法的比较， 关于组合摄动变分方法的测试。 应用包括双原子激发态的研究 避免交叉点附近的分子， 多烯和其他共轭物种，以及基态 对称和不对称碱金属卤化物的性质 二聚体。 %%% 基于计算机的现代计算方法正在被用于 这项研究旨在描述一个数的能量和形状， 不同类型的分子， 激发态 这些分子类型包括生物分子， 如氧气、一氧化碳和氢化铝， 碳氢化合物，以及形成的高温物种 两个氯化钠分子结合在一起

In this study in the Theoretical and Computational Chemistry Program in the Division of Chemistry ab initio electronic structure methods are being used to study the ground and excited states of molecular systems. The focus is on the comparison of various multi-reference correlation methods and on the testing of combined perturbative-variational approaches. Applications include studies of excited states of diatomic molecules near avoided crossings, low-lying excited states of polyenes and other conjugated species, and the ground-state properties of both symmetrical and asymmetrical alkali halide dimers. %%% Modern computer-based computational methods are being used in this study to characterize the energies and shapes of a number of different types of molecules both in their ground and excited states. These molecular types include diatomics such as oxygen, carbon monoxide, and aluminum hydride, various hydrocarbons, and such high-temperature species as that formed by two sodium chloride molecules bound together.