Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches

The Journal of Physical Chemistry. a
Mikkel B HansenOve Christiansen

Abstract

Zero-point vibrational contributions to indirect spin-spin coupling constants for N2, CO, HF, H2O, C2H2, and CH4 are calculated via explicitly anharmonic approaches. Thermal averages of indirect spin-spin coupling constants are calculated for the same set of molecules and for C2X4, X = H, F, Cl. Potential energy surfaces have been calculated on a grid of points and analytic representations have been obtained by a linear least-squares fit in a direct product polynomial basis. Property surfaces have been represented by a fourth-order Taylor expansion around the equilibrium geometry. The electronic structure calculations employ density functional theory, and vibrational contributions to indirect spin-spin coupling constants are calculated employing vibrational self-consistent-field and vibrational configuration-interaction methods. The performance of vibrational perturbation theory and various approximate variational calculations are discussed. Thermal averages are computed by state-specific and virtual vibrational self-consistent-field methods.

References

Jul 23, 2004·The Journal of Chemical Physics·Ove Christiansen
May 20, 2006·The Journal of Chemical Physics·Arindam Chakraborty, Donald G Truhlar
Dec 21, 2006·The Journal of Chemical Physics·Bosiljka Njegic, Mark S Gordon
Sep 1, 2006·Journal of Chemical Theory and Computation·Frank Jensen

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Citations

Apr 10, 2009·The Journal of Chemical Physics·Andreas MøgelhøjJacob Kongsted
May 17, 2013·Journal of Computational Chemistry·Ireneusz W BulikManthos G Papadopoulos
Nov 8, 2012·Physical Chemistry Chemical Physics : PCCP·Rasmus Faber, Stephan P A Sauer
Mar 10, 2012·The Journal of Physical Chemistry. a·Teobald KupkaJakub Kaminsky

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