Advances in Coupled-Cluster Theory with Molecular Applications

University Of Texas At Austin, Austin TX

Investigators

Abstract

John Stanton of the University of Texas is supported by the Theoretical and Computational Chemistry Program to develop and apply new theoretical methods for the treatment of radicals and biradicals. The methods are based on coupled-cluster theory, which emphasizes highly accurate treatments, and the applications are transient molecular species, which require a balanced description of several electronic configurations. In addition, models for the treatment of electronic spectra that involve nonadiabatic vibronic coupling effects will be developed, and accurate calculations of vibrational levels on excited state potential energy surfaces will be performed. Radical species play a central role in many areas of chemistry, included organic chemistry, combustion processes, and atmospheric and interstellar chemistry. The new techniques developed in this research project will allow extremely accurate and reliable predictions of the properties of these species. Easy-to-use computer programs will be developed that incorporate these new techniques and that allow for future, routine application to related problems.