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A comparison of orthogonalized plane wave and augmented plane wave methods for calculating photodetachment cross‐sections
Author(s) -
Mohraz Manijeh,
Lohr Lawrence L.
Publication year - 1976
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560100512
Subject(s) - plane wave , dipole , wave function , piecewise , computation , plane (geometry) , operator (biology) , physics , atomic physics , computational physics , chemistry , quantum mechanics , mathematical analysis , geometry , mathematics , biochemistry , algorithm , repressor , transcription factor , gene
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.