Coupled-hartree-fock calculations of susceptibilities and magnetic shielding constants i. The first row hydrides LiH, BeH2, BH3, CH4, NH3, H2O and hf, and the hydrocarbons C2H2, C2H4 and C2H6

R. Höller, H. Lischka

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Abstract

Coupled Hartree-Fock calculations on the susceptibilities x and magnetic shielding constants σ are reported for the title molecules. Very large gaussian basis sets have been used in order to come sufficiently close to the Hartree-Fock limit. The basis set dependence of x and σ is discussed. In addition the applicability of two methods (maximum of x [20] and closure relations [21, 22]) for the prediction of the best gauge origins is investigated. For C2H2, C2H4 aand C2H6 accurate theoretical results for the complete tensors of x and σ are given for the first time. For ethylene antishielding of σyyc is observed and illustrated by means of the induced electric currents.

Original languageEnglish
Pages (from-to)1017-1040
Number of pages24
JournalMolecular Physics
Volume41
Issue number5
DOIs
StatePublished - Dec 10 1980

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