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- W2078280433 abstract "The orthogonalized plane wave (OPW) method of calculating electronic continuum wave-functions is tested by the computation of photodetachment cross-sections and angular distributions for gaseous halide anions. The results are compared to those obtained by a related augmented plane wave (APW) method involving the exact solution of a single-particle Schrödinger equation containing a piecewise Coulombic potential energy. These comparisons, as well as other involving experimental and theoretical cross-sections from the literature, indicate that OPW cross-sections are, at best, only semi-quantitatively reliable for describing photodetachment even at low photon energies, and that OPW cross-sections should be calculated using the dipole length operator rather than the dipole velocity operator." @default.
- W2078280433 created "2016-06-24" @default.
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- W2078280433 date "1976-09-01" @default.
- W2078280433 modified "2023-09-23" @default.
- W2078280433 title "A comparison of orthogonalized plane wave and augmented plane wave methods for calculating photodetachment cross-sections" @default.
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- W2078280433 doi "https://doi.org/10.1002/qua.560100512" @default.
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