rd  - 1962 - ENC Conference

ANALYSIS OF HIGH-.RESOLUTION
NMR SPECTRA BY THE ITERATIVE METHODS
by
S. L. Manatt and D. D. Elleman
Physical Sciences Division
Jet Propulsion Laboratory
California Institute of Technology
Pasadena, California
In this handout explicit expressions are given for the pertur-
bation of the energies levels of the ABC and A2B 2 NMR systems as derived
from the perturbation treatment of Hoffman 1~2 for the analysis of high-
i. R. A. Hoffman and S. Gronowitz, Arkiv Kemi l_~, 45 (1999).
2. R. A. Hoffman, J. Chem. Phys. 32, 1296 (1960).
resolution spectra. From the energy levels it is possible to obtain the
perturbation expressions for all the transitions.
tonian into
This perturbation method starts by decomposing the NMR-Hsmil-
°
H = H(°)+H (I)
where = H ( tA)~ ~ 9 • • ? ~ ~) • • °• ) is the approximate
Hamiltonian derived from a first guess of the NMR parameters. Ways of
obtaining this first guess are well known. If the ~2~ and ~j of
the guess are good approxlmations to the quantities ~£ and ~[~ then
H (°) nearly equals H, and H (I) may be treated as a perturbation. By
transposing H (O) we get:
H - H (1).