Ground and excited states of NH4: Electron propagator and quantum defect analysis.
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.
Ortiz
J V
JV
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701, USA. ortiz@ksu.edu
Martin
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Velasco
A M
AM
Lavin
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