Theoretical calculations of carbon-13 NMR chemical shifts via the Xα-scattered wave method

The Xα-SW molecular-orbital method is applied to the calculation of carbon-13 NMR nuclear shielding constants in a series of small organic molecules. The application of perturbation theory within the Xα framework is discussed in order to place the equations used in the calculation of the shielding c...

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Veröffentlicht in:	The Journal of chemical physics 1985-10, Vol.83 (7), p.3526-3537
Hauptverfasser:	FREIER, D. G, FENSKE, R. F, YOU XIAO-ZENG
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics Statistical model calculations (including thomas-fermi and thomas-fermi-dirac models)
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