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Classical, semiclassical, and quantum mechanics of a globally chaotic system: Integrability in the adiabatic approximation
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Electronic spectra and response properties of BH and AlH

J. Chem. Phys. 90, 2338 (1989); doi:10.1063/1.455975

Issue Date: 15 February 1989

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Gustavo E. Scuseria
Center of Computational Quantum Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia 30602

Jan Geertsen and Jens Oddershede
Department of Chemistry, Odense University, Campusvej 55, DK-5230 Odense M, Denmark
We have calculated ground-state potential-energy curves, vertical electronic excitation energies, transition moments, radiative lifetimes, and indirect nulcear spin–spin coupling constants of BH and AlH. The coupling constants are predicted to be J(11B–H)=49.40 Hz and J(27Al–H)=10.01 Hz. Total energies are obtained using the coupled clusters singles and doubles method while excitation energies and response properties are calculated by means of the coupled cluster polarization propagator method. It is essential for the agreement with experiment that the coupled cluster rather than the second-order polarization propagator method is applied. The lowest excitation energies of each symmetry are nearly the same in a CISD (CI singles and doubles) calculation as in the polarization propagator calculation and both methods agree well with experiment. However, orbitals optimized for the individual states are needed in the CISD calculation, whereas ground-state self-consistent field (SCF) orbitals may be used for all states in the propagator calculation. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 12 July 1988; accepted 3 November 1988
Permalink: http://link.aip.org/link/?JCPSA6/90/2338/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.70.Ca
    Molecular spectra and interactions of molecules with photons Intensities and shapes of molecular spectral lines and bands Oscillator and band strengths, transition moments, and FranckCondon factors
  • 33.70.Fd
    Molecular spectra and interactions of molecules with photons Intensities and shapes of molecular spectral lines and bands Lifetimes, absolute and relative line and band intensities
  • 34.20.Mq
    Atomic and molecular collision processes and interactions Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Potential energy surfaces for collisions
  • YEAR: 1988-89

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (38)
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