QUANTUM MECHANICAL REACTIVE SCATTERING VIA EXCHANGE KERNELS: APPLICATION TO THE COLLINEAR H+H2 REACTION

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A formulation of quantum mechanical reactive scattering given by Miller is applied to the collinear H + H{sub 2} reaction. The approach is the direct analog to the Hartree-Fock method of electronic structure theory, and it obviates the need for specialized (e.g., 'natural' collision) coordinates. The rearrangement process takes place via an explicit exchange interaction (cf. electron exchange in Hartree-Fock theory), and closed channels are incorporated via a square-integrable set of correlation functions. Agreement with results obtained by others using other methods is excellent, showing this approach to quantum mechanical reactive scattering to be a viable one.

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Garrett, Bruce G. & Miller, William H. October 1, 1977.

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A formulation of quantum mechanical reactive scattering given by Miller is applied to the collinear H + H{sub 2} reaction. The approach is the direct analog to the Hartree-Fock method of electronic structure theory, and it obviates the need for specialized (e.g., 'natural' collision) coordinates. The rearrangement process takes place via an explicit exchange interaction (cf. electron exchange in Hartree-Fock theory), and closed channels are incorporated via a square-integrable set of correlation functions. Agreement with results obtained by others using other methods is excellent, showing this approach to quantum mechanical reactive scattering to be a viable one.

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19

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  • Journal Name: Chemical Physics

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  • Report No.: LBL-6971
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 1004780
  • Archival Resource Key: ark:/67531/metadc834286

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  • October 1, 1977

Added to The UNT Digital Library

  • May 19, 2016, 3:16 p.m.

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  • July 26, 2016, 5:46 p.m.

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Garrett, Bruce G. & Miller, William H. QUANTUM MECHANICAL REACTIVE SCATTERING VIA EXCHANGE KERNELS: APPLICATION TO THE COLLINEAR H+H2 REACTION, article, October 1, 1977; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc834286/: accessed December 15, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.