Theoretical Studies of Spectroscopy and Dynamics of Molecular Systems

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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.