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Date: Wed, 11 Dec 2002 10:03:58 -0300
To: adf-list_at_scm.com
From: Reinaldo Pis Diez <pis_diez_at_quimica.unlp.edu.ar>
Subject: ADF-LIST: Isotopic effects in NMR calculations
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        Dear Adf users,

                A friend of mine is studying (from the experimental side) the shift in
the isotropic shieldings that occurs in some organic species when some
hydrogens are replaced by deuterium atoms.
                I know that ADF allows to change the atomic mass of a given element at
the "create" level, so I can define a deuterium atom with no problems.
But,
can I expect some appreciable changes in the isotropic shieldings
obtained
through an NMR job using that approach to simulate isotopic effects?
                Thanks in advance.
                Regards,

                                                        Reinaldo
Received on 2002-12-11 15:16:56