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Calculation Of Nuclear Spin-rotation Constants

Calculations

The quantum chemical calculation of nuclear spin-rotation constants requires the same input as the corresponding NMR chemical shift calculations. The only additional required keyword is

SPINROT=ON

which then requests computation of the additional quantities needed to convert the shielding tensors into the corresponding spin-rotation tensors.

Note that - unless otherwise requested - the calculation provides the spin-rotation constants for the main isotopologue. If the corresponding values for other isotopologues are needed, the last step of the calculation need to be repeated with a different choice of isotopes. For this, the files ZMAT, CSHIFT, CSHIFTSCF (correlated calculations only), JAINDX, JOBARC, and OPTARC need to be saved. The required isotopologue need to be specified via a file ISOTOPES (giving the corresponding mass numbers for each atom in ZMAT order) and xjoda is called. This can be repeated for each isotopologue and also for those which possess lower point-group symmetry than the main isotopologue (not available in current release).

Theoretical Details to the Calculation of Nuclear Spin-Rotation Constants
Implementational Details to the Calculation of Nuclear Spin-Rotation Constants

Examples for calculation of nuclear spin-rotation constants

References

a) theory and implementation

W.H. Flygare, Chem. Rev. 74, 653 (1974)

J. Gauss, K. Ruud, and T. Helgaker, J. Chem. Phys. 105, 2804 (1996)

J. Gauss and D. Sundholm, Mol. Phys. 91, 449 (1997)

b) CCSD(T) calculations of nuclear spin-rotation constants

J. Gauss and D. Sundholm, Mol. Phys. 91, 449 (1997)

D. Sundholm and J, Gauss, Mol. Phys. 92, 1007, (1997)

G. Cazzoli, C. Puzzarini, and J. Gauss, Astrophys. J. Suppl. 159, 181 (2005)

C. Puzzarini, S. Coriani, A. Rizzo, and J. Gauss, Chem. Phys. Letters 409, 118 (2005)}

A. Rizzo, C. Puzzarini, S. Coriani, and J, Gauss, J. Chem. Phys. 124, 064302 (2006)