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Neon L ‐shell photoabsorption cross sections from moment theory and finite basis pseudospectra
Author(s) -
Faegri K.
Publication year - 1979
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.560150407
Subject(s) - basis set , atomic physics , atomic orbital , dipole , gaussian , valence (chemistry) , moment (physics) , basis (linear algebra) , valence electron , physics , basis function , open shell , wave function , electron , quantum mechanics , molecule , geometry , mathematics
Pseudospectra from Gaussian basis set calculations within a frozen‐core approximation have been used in a moment analysis to obtain Tchebychev profiles for the photoabsorption process in the valence shell of Ne. The profiles show good agreement with cross sections obtained in equivalent calculations using numerical atomic wave functions and continuum orbitals, particularly when the dipole‐velocity form is employed. Variation of the basis sets shows that it is possible to obtain meaningful photoabsorption profiles using 13–15 virtual orbitals to describe the outgoing electron.