Chemical dynamics in the gas phase : quantum mechanics of chemical reactions.

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Description

This research program focuses on both the development and application of accurate quantum mechanical methods to describe gas phase chemical reactions and highly excited molecules. Emphasis is often placed on time-dependent or integrative approaches that, in addition to computational simplifications, yield useful mechanistic insights. Applications to systems of current experimental and theoretical interest are emphasized. The results of these calculations also allow one to gauge the quality of the underlying potential energy surfaces and the reliability of more approximate theoretical approaches such as classical trajectories and transition state theories.

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5 p.

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Gray, S. K. July 2, 1999.

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Description

This research program focuses on both the development and application of accurate quantum mechanical methods to describe gas phase chemical reactions and highly excited molecules. Emphasis is often placed on time-dependent or integrative approaches that, in addition to computational simplifications, yield useful mechanistic insights. Applications to systems of current experimental and theoretical interest are emphasized. The results of these calculations also allow one to gauge the quality of the underlying potential energy surfaces and the reliability of more approximate theoretical approaches such as classical trajectories and transition state theories.

Physical Description

5 p.

Notes

OSTI as DE00011883

Medium: P; Size: 5 pages

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  • 21st Annual Combustion Research Conference, Tahoe City, CA (US), 06/09/1999--06/12/1999

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  • Report No.: ANL/CHM/CP-99425
  • Grant Number: W-31109-ENG-38
  • Office of Scientific & Technical Information Report Number: 11883
  • Archival Resource Key: ark:/67531/metadc618964

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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Creation Date

  • July 2, 1999

Added to The UNT Digital Library

  • June 16, 2015, 7:43 a.m.

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  • April 11, 2017, 12:15 p.m.

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Gray, S. K. Chemical dynamics in the gas phase : quantum mechanics of chemical reactions., article, July 2, 1999; Illinois. (digital.library.unt.edu/ark:/67531/metadc618964/: accessed May 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.