Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
An MO Interpretation of the Chemical Shifts of Inner-shell Electrons
Hiroshi KatoKazuhiro A. IshidaHiroshi NakatsujiTeijiro Yonezawa
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1971 Volume 44 Issue 10 Pages 2587-2590

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Abstract

A correlation formula between the chemical shifts of inner-shell electrons and molecular-charge distributions is derived by an MO scheme with CNDO-type approximations. Errors imposed in these schemes are discussed. Reorganization energy terms are briefly discussed in the same level of approximations.

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