Molecule Types Linear Molecules <Prev Next>

Nuclear Spin - Nuclear Spin Coupling in Linear Molecules

This object is used to describe the (magnetic) interactions between a pair of nuclei, and one of these objects is required for each pair of nuclei that interact. Note that this is only partly implemented at the moment, and currently requires an I12 = I1 + I2 style coupling scheme to be used, requiring AsNext to be set to true for the first nucleus. (For molecules with a centre of symmetry, this limits the current implementation to interactions between equivalent nuclei.

Note that there are multiple definitions of these terms in the literature. Various different symbols for the scalar interaction are in use, though the numerical values are the same. The definition of the dipole - dipole terms are more varied; the definition used here is as used in H. S. P. Müller and M. C. L. Gerry, J Chem. Phys. 103 577 (1995) doi:10.1063/1.470092. It differs by a factor of 2 from D used for asymmetric tops.


J Scalar nuclear spin - nuclear spin interaction, I1.I2.
S Dipolar nuclear spin - nuclear spin interaction