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 language | English |
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Pages (from-to) | 1017-1040 |
Number of pages | 24 |
Journal | Molecular Physics |
Volume | 41 |
Issue number | 5 |
DOIs | |
State | Published - Dec 10 1980 |