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

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Title

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

Creator

  • Author: Yu, H. G.
    Creator Type: Personal
  • Author: Muckerman, J. T.
    Creator Type: Personal

Contributor

  • Sponsor: United States. Department of Energy. Office of Science.
    Contributor Type: Organization

Publisher

  • Name: Brookhaven National Laboratory
    Place of Publication: United States

Date

  • Creation: 2010-06-01

Language

  • English

Description

  • Content 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.

Subject

  • Keyword: Combustion
  • Keyword: Chemical Reactions
  • Keyword: Spectra
  • Keyword: Potential Energy
  • Keyword: Kinetics
  • STI Subject Categories: 74 Atomic And Molecular Physics
  • Keyword: Algorithms
  • Keyword: Spectroscopy
  • Keyword: Chemistry

Source

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

Collection

  • Name: Office of Scientific & Technical Information Technical Reports
    Code: OSTI

Institution

  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Article

Format

  • Text

Identifier

  • 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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