Theoretical Studies of Spectroscopy and Dynamics of Molecular Systems

新墨西哥大学的郭华得到了理论和计算化学项目的支持，以开发高效的数值方法，以更好地理解分子光谱和动力学。两个研究领域，小气相分子的光谱学和动力学，以及光子/电子刺激的表面过程，将继续进行。首先，发展了几种有效的数值方法，并将其应用于薛定谔方程的递推求解。这些方法利用了哈密顿量的稀疏性和分解能力，并且具有最小的存储需求。它们将被用来阐明几个四原子系统的高激发振动光谱和核动力学。第二个项目是用Liouville-von Neumann方程的递推解来描述固体表面耗散动力学的量子描述。这项工作关注的是理解大分子体系在气相和表面上的光谱和动力学性质。一般来说，光诱导化学的细节，特别是光解离的细节，取决于体系中原子之间的相互作用能。然而，要将这些与反应产物的特性和这些产物上的能量分布联系起来并不容易。本项目正在进行的研究将增进对相关关系的理解，并激发新的实验探索。

Hua Guo of the University of New Mexico is supported by the Theoretical and Computational Chemistry Program to develop efficient numerical methods to enable better understanding of molecular spectra and dynamics. Two research areas, the spectroscopy and dynamics of small gas-phase molecules and photon/electron-stimulated surface processes, will be pursued. First, several efficient numerical methods will be developed and applied for the recursive solution of the Schrodinger equation. These methods take advantage of the sparsity and factorizability of the Hamiltonian and have minimal storage requirements. They will be used to elucidate highly excited vibrational spectra and nuclear dynamics of several tetraatomic systems. The second project is concerned with a quantum description of dissipative dynamics on solid surfaces by the recursive solution of the Liouville-von Neumann equation.The concern of this work is understanding the spectroscopic and dynamical properties of large molecular systems, in the gas phase and on surfaces. The details of photo-induced chemistry, in general, and of photodissociation, in particular, depend on the interaction energies among the atoms in the system. However, it is not simple to correlate these to the identity of the reaction products and to the energy distribution over these products. The studies being carried out in this project will enhance the understanding of the relevant relationships and stimulate new experimental explorations.