✦ LIBER ✦

ESCA: chemical shifts of K-shell electron binding energies for first-row atoms in molecules

✍ Scribed by Harold Basch; Lawrence C. Snyder

Publisher: Elsevier Science
Year: 1969
Tongue: English
Weight: 373 KB
Volume: 3
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(69)80246-0

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✦ Synopsis

Chemical shifts of K-shell electron binding energies for first-row

atoms in molecules due to '.hcir different chemical environments have been obtained from double-zeta basis SCF-MO calculated ground state 1s orbital energies using Koopman's theorem. This computational procedure is valid because it is known that the energy quantities neglected thereby are either approximately invariant for a given atom, or small. The calculated chemical shifts are characteristic of an atom in a functional group, show a linear relationship with net charge, and agree with experimental numbers in the few cases where comparison is possible.

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