화학공학소재연구정보센터
Journal of Chemical Physics, Vol.120, No.17, 7949-7954, 2004
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. (C) 2004 American Institute of Physics.