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- W1667579503 abstract "Theoretical photoelectron spectrum has been calculated by the use of DV-Xα molecular orbital method combined with the calculation of atomic photoionization cross section in Hartree-Fock-Slater model. A calculation of the photoionization cross section has been performed for flexible numerical atomic orbitals including the excited atomic orbitals which are employed for basis functions in the molecular orbital calculation. Some variation of the photoionization cross section is seen when a reconstruction of the atomic orbital due to change in the effective charge takes place. This affects the molecular photoelectron spectrum to a certain extent." @default.
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- W1667579503 date "1998-01-01" @default.
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- W1667579503 title "Theoretical Calculation of Molecular Photoelectron Spectrum by the First-Principles DV-Xα Molecular Orbital Method" @default.
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- W1667579503 doi "https://doi.org/10.1016/s0065-3276(08)60269-5" @default.
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