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Ground state and vertical electron detachment energies of icosahedral and D5h Al<sub>13</sub><sup> - </sup>

J. Chem. Phys. 111, 10762 (1999); doi:10.1063/1.480440

Issue Date: 22 December 1999

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O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Al<sub>13</sub><sup> - </sup> clusters are studied with ab initio, many-body methods. Coupled-cluster theory places the icosahedral structure 0.54 eV lower than the D5h isomer. Electron propagator predictions on the photoelectron spectrum of Al<sub>13</sub><sup> - </sup> are in close agreement with the observed bands and attribute shakeup character to features at higher energy. ©1999 American Institute of Physics.
History: Received 15 September 1999; accepted 22 October 1999
Permalink: http://link.aip.org/link/?JCPSA6/111/10762/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Dv
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Coupled cluster theory
  • 34.50.Gb
    Atomic and molecular collision processes and interactions Scattering of atoms, molecules, and ions Electronic excitation and ionization of molecules; intermediate molecular states (including lifetimes, state mixing, etc.)
  • 31.15.Ar
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 33.15.Hp
    Molecular properties and interactions with photons Properties of molecules and molecular ions Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)
  • 33.15.Bh
    Molecular properties and interactions with photons Properties of molecules and molecular ions General molecular conformation and symmetry; stereochemistry
  • YEAR: 1999

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (23)
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