WSOLIDS1:
Solid-State NMR
Spectrum Simulation,
Version 1.17.30, 23.05.2001

[General - Calculation Models - Changes - Availability]
 

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General:

Supported Calculation Models:

  1. Static: Chemical shift anisotropy
    Spectrum of a static powder sample showing chemical shift anisotropy ("powder pattern").

  2. Static: Dipolar-chemical shift (A2, AX)
    Chemical shift anisotropy, direct dipole-dipole coupling and indirect spin-spin coupling for a homonuclear pair of equivalent spin-1/2 nuclei (A2 approximation) or a heteronuclear spin pair in a static powder sample (AX approximation).

  3. Static: Dipolar-Chemical Shift (AB)
    Chemical shift anisotropy, direct dipole-dipole coupling and indirect spin-spin coupling for a homonuclear pair of spin-1/2 nuclei, including "second-order" effects, in a static powder sample (AB).

  4. Static: Quadrupolar Nucleus
    Quadrupolar interaction up to second order for the observed nucleus, including chemical shift anisotropy, for a static powder sample. Optionally, dipolar and indirect coupling to a heteronucleus can be added (note: quadrupolar interaction, if any, is neglected for the coupled heteronucleus).

  5. MAS: Chemical shift anisotropy (HB)
    Spectrum of a powder sample spinning at the magic angle, showing chemical shift anisotropy; uses Herzfeld-Berger tables.

  6. MAS: Quadrupolar nucleus
    Spectrum of central transition of a quadrupolar nucleus in a powder sample spinning rapidly at the magic angle.

  7. MAS: Spin-1/2 -- Spin-S (Diag.)
    Considers spin-spin interactions with a quadrupolar nucleus under magic-angle spinning, using full matrix diagonalization.

  8. MAS: Spin-1/2 -- Spin-S (Stick)
    Considers spin-spin interactions with quadrupolar nuclei under magic-angle spinning, using first-order perturbation theory and "stick" approach.

  9. MAS: Spin-1/2 -- Spin-S (Shape)
    Considers spin-spin interactions with a quadrupolar nucleus under magic-angle spinning, using first-order perturbation theory to calculate the line shape.

  10. VAS: Dipolar-chemical shift (A2, AX)
    Considers chemical shift and spin-spin interactions for a homo- or heteronuclear pair of nuclei, i.e. A2 or AX approximation, under variable-angle spinning (fast spinning limit).

  11. VAS: Dipolar-chemical shift (AB)
    Considers chemical shift and spin-spin interactions for a homonuclear pair of nuclei, i.e. AB approximation, under variable-angle spinning (fast spinning limit)

Changes versus release 1.17.28

Availability

The program is available at no cost if you write me an email. Please specify whether you can receive binary email attachments; the installation file is about 912 KB in size.


[ Go Home ] | last modified: 27.09.2001