one bond coupling constants
Hi,
A collaborator of ours asked if it is possible to
calculate 1J(PH), i.e. an NMR one bond coupling constant,
from a standard Hartree-Fock calc (accuracy is another issue).
Since I did not know, I thought I would put this out on the
net. If anyone has any software/idea abut how to do this, it
would be greatly appreciated.
Any empirical schemes for estimating such a parameter
(e.g., a correlation with 1J and the PH strecthing frequency, Mulliken bond
overlap population, bond length, etc.) would also be welcome, if not
more so.
Tom
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Thomas R. Cundari Address until the end of August
Asst. Professor of Chemistry Tom Cundari
Computational Inorganic Chemistry Lab Visiting Scientist
University of Memphis CST-3, C346
Memphis, TN 38152 Los Alamos National Lab
phone: 901-678-2629 Los Alamos, NM 87545
fax: 901-678-3447 phone: 505-665-8014
e-mail: cundarit - at - memstvx1.memst.edu fax: 505-665-3688
http://www.memst.edu/chemistry/umchem.html e-mail: same as
always
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