CALCULATION OF NMR CHEMICAL SHIFTS STARTING FROM THE ab initio METHOD

<正> Chemical shifts σ have been calculated by EHMO, INDO, MINDO, Fenske-Hall and X. methods, which are able to account for the experimental trends generally. The main difficulty is due to the uncertainty of the orbital energy.To overcome this difficulty, the eigenfunction and eigenvalu...

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Veröffentlicht in:	科学通报：英文版 1986 (10), p.681-685
1. Verfasser:	吴伟雄 游效曾 戴安邦
Format:	Artikel
Sprache:	eng
Schlagworte:	invariant difficulty overcome overlap uncertainty eigenvalue gauge viewpoint bases orbital
Online-Zugang:	Volltext
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