Ab initio calculation of core-electron b
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P.K. Mukherjee; D.P. Chong
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Article
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1985
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Elsevier Science
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English
β 111 KB
Vertical ionization polenlials for core orbitals of HF. H20. CO. HCN. and H,CO are calculated with nn nh inilio IrJnsifion operator method. followed by Rayleigh-Schradinger pcrlurbalion theory. The rcsul~ are improved by using LI trznsikn nmmic basis se,. Relarivistic corrcclions are eslimnwd. The a