Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level

Sundholm, Dage; Gauss, Jürgen; Schäfer, Ansgar
December 1996
Journal of Chemical Physics;12/22/1996, Vol. 105 Issue 24, p11051
Academic Journal
Nuclear magnetic shielding tensor functions for H[SUB2], HF, N[SUB2], CO, and F[SUB2] are calculated at the coupled-cluster singles and doubles level augmented by a perturbative correction for triple excitations [CCSD(T)]. The shielding constants for the lowest rovibrational states of these diatomics are obtained by solving the rovibrational Schrödinger equation with the finite-element method. For H, C, and F, absolute scales for the nuclear magnetic shielding constants have been obtained by combining computed diamagnetic shieldings with paramagnetic contributions deduced from measured spin-rotation constants and calculated rovibrational corrections. Since the experimental spin-rotation constants for N[SUB2] and CO are inaccurate, shielding scales for N and O based on coupled cluster calculations are probably the most accurate available.


Related Articles

  • Calculation of nuclear magnetic shieldings. XII. Relativistic no-pair equation. Fukui, H.; Baba, T. // Journal of Chemical Physics;3/8/1998, Vol. 108 Issue 10, p3854 

    Examines the use of the Schrodinger-Pauli type perturbation theory for nuclear magnetic shieldings. Derivation of nuclear magnetic shieldings from Douglas-Kroll transformation; Calculation of mass correction effect on nuclear magnetic shieldings; Proportionality of the shieldings to the atomic...

  • Calculation of nuclear magnetic shieldings. VIII. Gauge invariant many-body perturbation method. Fukui, H.; Miura, K.; Matsuda, H. // Journal of Chemical Physics;2/1/1992, Vol. 96 Issue 3, p2039 

    The calculation of nuclear magnetic shieldings σ was performed for four first-row hydrides, i.e., HF, H2O, NH3, and CH4 using the finite-field many-body perturbation theory through second order in the electron correlation correction with London’s gauge invariant atomic orbitals. The...

  • Magnetic shielding surface in molecules. Neutron as a probe in the hypothetical magnetic... Wolinski, Krzysztof // Journal of Chemical Physics;4/8/1997, Vol. 106 Issue 14, p6061 

    Analyzes the magnetic shielding tensor as a continuous function of space point coordinates in atoms and molecules. Application of magnetic shielding surface to better understand nuclear magnetic shieldings; Connection between magnetic shielding at an arbitrary point and nuclear magnetic...

  • Radiative Corrections in the Boulatov-Ooguri Tensor Model: The 2-Point Function. Ben Geloun, Joseph; Bonzom, Valentin // International Journal of Theoretical Physics;Sep2011, Vol. 50 Issue 9, p2819 

    The Boulatov-Ooguri tensor model generates a sum over spacetime topologies for the D-dimensional BF theory. We study here the quantum corrections to the propagator of the theory. In particular, we find that the radiative corrections at the second order in the coupling constant yield a mass...

  • Tensor factorizations of local second-order Mo\ller-Plesset theory. Yang, Jun; Kurashige, Yuki; Manby, Frederick R.; Chan, Garnet K. L. // Journal of Chemical Physics;1/28/2011, Vol. 134 Issue 4, p044123 

    Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we first describe a general view of tensor factorization for the compact representation of electronic wavefunctions. Next, we use this language to construct a low-complexity...

  • Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit. Sun, Meng; Zhang, Igor Ying; Wu, Anan; Xu, Xin // Journal of Chemical Physics;Mar2013, Vol. 138 Issue 12, p124113 

    In this work, we have calculated the nuclear magnetic resonance (NMR) shielding constants for 42 molecules at the levels of second order Mo\ller-Plesset perturbation (MP2) and coupled-cluster singles and doubles model augmented by perturbative corrections for triple excitations CCSD(T). Basis...

  • Sensitivity analysis of forecast errors and the construction of optimal perturbations using... Gelaro, R.; Buizza, R.; Palmer, T. N.; Klinker, E. // Journal of the Atmospheric Sciences;3/15/98, Vol. 55 Issue 6, p1012 

    Presents a study which focuses on the developing methods for constructing a limited set of perturbations, so as to provide the maximum information about the model probability density function from a corresponding limited set of model integrations. Issues address in the context of experiments...

  • Nonlinear Electromagnetic Pulse with a Superwide Frequency Bandwidth. Egorov, A. M.; Maslov, V. I. // Plasma Physics Reports;Apr2000, Vol. 26 Issue 4, p369 

    A nonlinear equation is derived and its analytic solution describing a soliton-like perturbation propagating at velocity close to the speed of light is found. It is shown that the rate at which the amplitude of a soliton excited by a cold electron beam in a magnetized plasma-filled waveguide...

  • Modeling of dynamic molecular solvent properties using local and cavity field approaches. Macak, Peter; Norman, Patrick; Luo, Yi; Ågren, Hans // Journal of Chemical Physics;1/22/2000, Vol. 112 Issue 4 

    Current models of solvent properties using cavity reaction field methods are analyzed and categorized in two groups according to the use of local fields or cavity fields as the perturbing fields. Analytical connections between the two approaches are derived. © 2000 American Institute of Physics.


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics