Electric field dependence of magnetic properties: Multiconfigurational self-consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O

Abstract

Multiconfigurational self-consistent field (MCSCF) response is used to study the electric field dependence of magnetizabilities and nuclear shielding constants for N2, C2H2, HCN, and H2O. London perturbation-dependent atomic orbitals are used to ensure gauge origin independence. The computed magnetizabilities and shielding derivatives show a strong electron correlation dependence. The N2 results confirm the conclusions of previous ab initio studies. For the other molecules, this is the first study of the above magnetic properties beyond the SCF approximation.

Rovibrationally Averaged Nuclear Shielding Constants in OCS

“…For the property surfaces, we shall describe only the results obtained with two basis sets. Both of them are derived from the basis sets of Huzinaga (29,30) (also called IGLO basis sets (31)) and have been successfully used in studies of NMR shielding constants (27,32). The first basis of 114 CGTOs, called H III, is built from a [11s7p2d/7s6p2d] set for the carbon and oxygen atoms, and a [12s8p3d/8s7p3d] set for sulfur.…”

Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules

“…49 and 50͒ basis is sufficient to obtain quite good convergence for 1 H in the water molecule. For some components of the paramagnetic contributions to 17 O quadrupole shielding polarizability, convergence is still incomplete. Similar trends were found for the other molecules studied.…”

Solvent effects on the NMR parameters of H2S and HCN

“…16 For HCN, we have used the active space of ref. 33, which consists of five orbitals of A symmetry, and two of B and B 1 1 2 symmetries. For both molecules, we have kept the core electrons inactive in the calculations.…”