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Reactive Scattering with Row-Orthonormal Hyperspherical Coordinates. 2. Transformation Properties and Hamiltonian for Tetraatomic Systems

Kuppermann, Aron (1997) Reactive Scattering with Row-Orthonormal Hyperspherical Coordinates. 2. Transformation Properties and Hamiltonian for Tetraatomic Systems. Journal of Physical Chemistry A, 101 (36). pp. 6368-6383. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20180720-140404920

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Abstract

The formalism for tetraatomic reactive scattering using row-orthonormal hyperspherical coordinates is presented. The transformation properties of these coordinates under kinematic rotations and symmetry operations are derived, as are the corresponding Hamiltonian and volume element. Each of the nine operators which contribute to this Hamiltonian is kinematic-rotation invariant. Continuity conditions appropriate for the absence and presence of the geometric phase associated with conical intersections are described. It is concluded that the row-orthonormal hyperspherical coordinates are particularly well suited for calculations of reactive scattering in tetraatomic systems.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://dx.doi.org/10.1021/jp9708207DOIArticle
Additional Information:© 1997 American Chemical Society. ReceiVed: March 4, 1997. The present work was supported by the National Science Foundation, Grant CHE 9632816.
Funders:
Funding AgencyGrant Number
NSFCHE-9632816
Issue or Number:36
Record Number:CaltechAUTHORS:20180720-140404920
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180720-140404920
Official Citation:Reactive Scattering with Row-Orthonormal Hyperspherical Coordinates. 2. Transformation Properties and Hamiltonian for Tetraatomic Systems Aron Kuppermann The Journal of Physical Chemistry A 1997 101 (36), 6368-6383 DOI: 10.1021/jp9708207
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:88078
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:23 Jul 2018 20:17
Last Modified:03 Oct 2019 20:02

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