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Title:CONSTRUCTION OF POTENTIAL ENERGY SURFACES FOR THEORETICAL STUDIES OF SPECTROSCOPY AND DYNAMICS
Author(s):Dawes, Richard
Subject(s):Plenary
Abstract:Accurate potential energy surfaces (PESs) combined with methods to solve the Schrレdinger equation for the nuclei permit the prediction and interpretation of various types of molecular spectra and/or dynamics. Part of this talk describes the development of a PES generator (software code) which uses parallel processing on High-Performance Computing (HPC) clusters to construct PESs automatically. Thousands of ab initio data are computed at geometries chosen by an algorithm and fit to a functional form. This strategy is particularly successful when the electronic structure is robustly convergent (such as vdWs systems composed of two closed-shell monomers). Results for a few of such systems [e.g., (CO)$_{2}$, (NNO)$_{2}$, CO$_{2}$-CS$_{2}$, (OCS)$_{2}$] will be presented. The electronic structure of molecules is difficult to describe continuously across global reactive PESs since it changes qualitatively as bonds are formed and broken along reaction coordinates. I will discuss a high-level ab initio method (GDW-SA-CASSCF/MRCI) designed to allow the electronic wavefunction to smoothly evolve across the PES and provide an accurate and balanced description of the various regions. These methods are combined to study a number of small gas-phased molecules from the areas of atmospheric, combustion and interstellar chemistry including a large variational calculation of all the bound vibrational states of ozone and the photodissociation dynamics of the simplest Criegee intermediate (CH$_{2}$OO).
Issue Date:24-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/79177
Date Available in IDEALS:2016-01-05


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