Calculation of magnetic properties. VI. Electron correlated nuclear shielding constants and

Cybulski, Slawomir M.; Bishop, David M.
March 1997
Journal of Chemical Physics;3/8/1997, Vol. 106 Issue 10, p4082
Academic Journal
Part VI. Discusses the development of the theory of relaxed density matrices for the calculation of second-order response properties at third-order Moller-Plesset and linearized coupled cluster double excitation levels of theory. Application of ensuing algorithm to the determination of the isotropic and anisotropic nuclear magnetic shielding constants.


Related Articles

  • A density matrix description of [sup 14]N overtone nuclear magnetic resonance in static and... Marinelli, Laura; Sungsool Wi; Frydman, Lucio // Journal of Chemical Physics;2/8/1999, Vol. 110 Issue 6, p3100 

    Reports on a density matrix description of [sup 14]N overtone nuclear magnetic resonance (NMR) in static and spinning solids. Use of the technique for the acquisition of high resolution solid [sup 14]N NMR spectra from random powders; Combination of perturbation methods with rotating-frame...

  • Highly accurate ab initio calculation of the interaction potential for two sodium atoms with... Gutowski, Maciej // Journal of Chemical Physics;3/8/1999, Vol. 110 Issue 10, p4695 

    Describes a highly accurate ab initio calculation of the interaction potential for two sodium (Na) atoms with parallel spins. Potential energy curve; Coupled cluster level of theory with single, double, and noniterative triple excitations.

  • NMR excitation of quadrupolar order using adiabatic demagnetization in the rotating frame. Hughes, Colan E.; Kemp-Harper, Richard // Journal of Chemical Physics;1/15/1998, Vol. 108 Issue 3, p876 

    Focuses on the nuclear magnetic resonance (NMR) excitation of quadrupolar order using adiabatic demagnetization. Details on the exciting and observing quadrupolar order; Presentation of vector model of NMR; Observation of broadband excitation behavior for both adiabatic demagnetization and...

  • Frequency-selective heteronuclear recoupling in rotating solids. Bennett, Andrew E.; Becerra, Lino R.; Griffin, Robert G. // Journal of Chemical Physics;1/15/1994, Vol. 100 Issue 2, p812 

    In solid state nuclear magnetic resonance spectroscopy, several methods have recently been introduced for the purpose of restoring dipolar couplings into magic angle spinning experiments. These powerful techniques are useful for the measurement of internuclear distances and, more generally, for...

  • Two-magnon excitations in quantum spin chains. Liu, Jian-Min; Bonner, Jill C. // Journal of Applied Physics;4/15/1988, Vol. 63 Issue 8, p4144 

    Presents a study which examined two-magnon excitations in quantum spin chains. Methods; Results; Details of Bethe Ansatz integrable models.

  • Successive terminations at increasing spin values governed by particle-hole excitations across the Z=64 gap. Ragnarsson, Ingemar // AIP Conference Proceedings;2002, Vol. 610 Issue 1, p830 

    High spin states in [sub 66]Dy isotopes with two protons outside the Z=64 closed shell are discussed. Bands terminating at higher and higher spin values are formed from successive proton excitations across this proton shell. These bands show specific features depending on the number of excited...

  • Robust control of quantum information. Pravia, Marco A.; Boulant, Nicolas; Emerson, Joseph; Farid, Amro; Fortunato, Evan M.; Havel, Timothy F.; Martinez, R.; Cory, David G. // Journal of Chemical Physics;11/15/2003, Vol. 119 Issue 19, p9993 

    Errors in the control of quantum systems may be classified as unitary, decoherent, and incoherent. Unitary errors are systematic, and result in a density matrix that differs from the desired one by a unitary operation. Decoherent errors correspond to general completely positive superoperators,...

  • Improving the sensitivity of J coupling measurements in solids with application to disordered materials. Guerry, Paul; Brown, Steven P.; Smith, Mark E. // AIP Advances;2016, Vol. 6 Issue 5, p1 

    It has been shown previously that for magic angle spinning (MAS) solid state NMR the refocused INADEQUATE spin-echo (REINE) experiment can usefully quantify scalar (J) couplings in disordered solids. This paper focuses on the two z filter components in the original REINE pulse sequence, and...

  • Carbon spin-lattice relaxation rate measurements during single proton excitation. A new method of internuclear distances determination. Rossi, Claudio // Journal of Chemical Physics;6/15/1986, Vol. 84 Issue 12, p6581 

    In this paper by combining carbon spin-lattice relaxation rate measurements obtained under condition of broadband proton decoupling (RBB1) and single proton excitation (RSPE1) , 1H–13C internuclear distances have been determined in solution. The experimental results obtained by excitation...


Read the Article


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

Try another library?
Sign out of this library

Other Topics