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Ground and excited states of NH4: Electron propagator and quantum defect analysis

J. Chem. Phys. 120, 7949 (2004); doi:10.1063/1.1689646

Issue Date: 1 May 2004

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J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701

I. Martín, A. M. Velasco, and C. Lavín
Departamento de Química Física, Universidad de Valladolid, 47005 Valladolid, Spain
Vertical excitation energies of the Rydberg radical NH4 are inferred from ab initio electron propagator calculations on the electron affinities of NH4+. The adiabatic ionization energy of NH4 is evaluated with coupled-cluster calculations. These predictions provide optimal parameters for the molecular-adapted quantum defect orbital method, which is used to determine Einstein emission coefficients and radiative lifetimes. Comparisons with spectroscopic data and previous calculations are discussed. ©2004 American Institute of Physics.
History: Received 23 December 2003; accepted 3 February 2004
Permalink: http://link.aip.org/link/?JCPSA6/120/7949/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 31.15.Dv
    Coupled cluster theory (atoms and molecules)
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • 33.70.Ca
    Molecular oscillator and band strengths, lifetimes, transition moments, and Franck–Condon factors
  • YEAR: 2004

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