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Title: Symmetry-adapted distributed approximating functionals: Theory and application to the ro-vibrational states of H{sub 3}{sup +}

Abstract

Symmetry-adapted Distributed Approximating Functionals (SADAFs) are derived and used to obtain a coordinate representation for the {und A}diabatically Adjusting {und P}rincipal Axis {und H}yperspherical (APH) coordinates kinetic energy operator. The resulting expressions are tested by computing (J=0) ro-vibrational states for the well-studied H{sub 3}{sup +} molecular ion system, by iterative diagonalization of the Hamiltonian matrix using the Arnoldi procedure. The SADAF representation and APH coordinate system are found to be computationally robust and accurate. {copyright} {ital 1999 American Institute of Physics.}

Authors:
 [1];  [2];  [3];  [4]
  1. Department of Chemistry, University of Houston, Houston, Texas 77204-5641 (United States)
  2. Department of Physics, University of Oklahoma, Norman, Oklahoma (United States)
  3. Department of Chemistry and Department of Physics, University of Houston, Houston, Texas 77204-5641 (United States)
  4. Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States)
Publication Date:
OSTI Identifier:
338671
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 110; Journal Issue: 21; Other Information: PBD: Jun 1999
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; HYDROGEN IONS; CATIONS; ROTATIONAL STATES; VIBRATIONAL STATES; HYDROGEN IONS 1 PLUS; MOLECULAR IONS; SYMMETRY; FUNCTIONALS; ITERATIVE METHODS

Citation Formats

Iyengar, S S, Parker, G A, Kouri, D J, and Hoffman, D K. Symmetry-adapted distributed approximating functionals: Theory and application to the ro-vibrational states of H{sub 3}{sup +}. United States: N. p., 1999. Web. doi:10.1063/1.478962.
Iyengar, S S, Parker, G A, Kouri, D J, & Hoffman, D K. Symmetry-adapted distributed approximating functionals: Theory and application to the ro-vibrational states of H{sub 3}{sup +}. United States. doi:10.1063/1.478962.
Iyengar, S S, Parker, G A, Kouri, D J, and Hoffman, D K. Tue . "Symmetry-adapted distributed approximating functionals: Theory and application to the ro-vibrational states of H{sub 3}{sup +}". United States. doi:10.1063/1.478962.
@article{osti_338671,
title = {Symmetry-adapted distributed approximating functionals: Theory and application to the ro-vibrational states of H{sub 3}{sup +}},
author = {Iyengar, S S and Parker, G A and Kouri, D J and Hoffman, D K},
abstractNote = {Symmetry-adapted Distributed Approximating Functionals (SADAFs) are derived and used to obtain a coordinate representation for the {und A}diabatically Adjusting {und P}rincipal Axis {und H}yperspherical (APH) coordinates kinetic energy operator. The resulting expressions are tested by computing (J=0) ro-vibrational states for the well-studied H{sub 3}{sup +} molecular ion system, by iterative diagonalization of the Hamiltonian matrix using the Arnoldi procedure. The SADAF representation and APH coordinate system are found to be computationally robust and accurate. {copyright} {ital 1999 American Institute of Physics.}},
doi = {10.1063/1.478962},
journal = {Journal of Chemical Physics},
number = 21,
volume = 110,
place = {United States},
year = {1999},
month = {6}
}