Kuppermann, Aron (2009) Reactive scattering with row-orthonormal hyperspherical coordinates. 3. Hamiltonian and transformation properties for pentaatomic systems. Journal of Physical Chemistry A, 113 (16). pp. 4518-4533. ISSN 1089-5639 http://resolver.caltech.edu/CaltechAUTHORS:20090623-093421975
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The Hamiltonian for triatomic and tetraatomic systems in row-orthonormal hyperspherical coordinates has been derived previously. However, for pentaatomic systems this derivation requires nontrivial generalizations. These are presented in this paper, together with the corresponding Hamiltonian. Each of the twelve operators that contribute to this Hamiltonian is kinematic-rotation invariant. As for the triatomic and tetraatomic cases, these pentaatomic demcocratic coordinates are particularly well suited for calculations of reactive scattering in five atom systems.
|Additional Information:||© 2009 American Chemical Society. Received: December 18, 2008; Revised Manuscript Received: January 28, 2009. Publication Date (Web): April 16, 2009. The work described in refs 1 and 2 was part of George Schatz’s Ph.D. thesis research. He was an extremely brilliant graduate student. The work in the present paper is an evolution of that early research. The present work was supported in part by NSF Grant CHE-138091. The author wishes to thank Dr. Desheng Wang for his expert help in preparing this manuscript. This article is part of the A: George C. Schatz Festschrift special issue.|
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|Deposited By:||Tony Diaz|
|Deposited On:||13 Aug 2009 16:37|
|Last Modified:||26 Dec 2012 11:02|
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