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Potential energy surfaces in hyperspherical coordinates: AB initio kinetic paths for the O(3P)+H2 reaction

✍ Scribed by V. Aquilanti; S. Cavalli; G. Grossi; V. Pellizzari; M. Rosi; A. Sgamellotti; F. Tarantelli

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 488 KB
Volume: 162
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)85121-8

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✦ Synopsis

The direct ab initio generation of potential energy surfaces for an elementary chemical reaction is discussed from the viewpoint of its use in dynamical calculations within the hypenpherical coordinate framework. An example is given of the reaction 0( 'P ) + H2 +OH + H, for which kinetic paths (valley bottoms and ridge ) as a function of the kinetic radius are computed at the complete active space SCF level. Along the kinetic paths energies are refined using extensive multi-reference configuration interaction calculations.

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