Nuclear Magnetic Shielding Constants for Several 2-, 3-, and 4-Electron Atoms and Ions

Abstract

Nuclear magnetic shielding constants have been calculated for H^—, He, Li⁺, Be⁺⁺, Li, Be⁺, and Be using both open‐ and closed‐configuration wave functions with optimized orbital exponents. The accuracy of the values reported is supported by the close agreement between the values obtained for He, σ=5.9856×10^—5 and σ=5.9913×10^—5, respectively, and that obtained by Hylleraas and Skavlem using the first five terms of the Hylleraas wave function, σ=5.9938×10^—5.