## 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 C_{2}H_{2}, C_{2}H_{4} aand C_{2}H_{6} accurate theoretical results for the complete tensors of x and σ are given for the first time. For ethylene antishielding of σ_{yy}^{c} 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 |