Preliminary results of calculations by means of the ms Xα (multiple-scattering Xα) method on four small molecules (N₂, CO, NO, CF₄) are presented. Comparisons with the molecular ionization potentials measured by the esca (electron spectroscopy for chemical analysis) experiments show in general better agreement than the semiempirical calculations and about the same agreement as the ab initio scf calculations.

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Volume6, IssueS6

Supplement: Proceedings of the International Symposium on Atomic, Molecular and Solid‐State Theory and Quantum Biology

17/22 January 1972

Pages 201-208

Calculation of molecular ionization potentials: Comparison of MSXα and ESCA

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Calculation of molecular ionization potentials: Comparison of MSXα and ESCA

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