Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics

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Description

The goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods.

Creation Information

Yu, H.G. & Muckerman, J.T. June 1, 2010.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this article can be viewed below.

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Description

The goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods.

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  • Annual Combustion Research Conference; Airlie Conference Center, Warrenton, VA; 20100601 through 20100604

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  • Report No.: BNL--91217-2010-CP
  • Grant Number: DE-AC02-98CH10886
  • Office of Scientific & Technical Information Report Number: 978310
  • Archival Resource Key: ark:/67531/metadc932039

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Creation Date

  • June 1, 2010

Added to The UNT Digital Library

  • Nov. 13, 2016, 7:26 p.m.

Description Last Updated

  • Dec. 12, 2016, 8:33 p.m.

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Yu, H.G. & Muckerman, J.T. Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics, article, June 1, 2010; United States. (digital.library.unt.edu/ark:/67531/metadc932039/: accessed August 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.