[Pw_forum] NMR calculation of CDCl3

[Davide Ceresoli]

Dear Prasenjit,
     as far you are considering a frozen geometry, there is no
difference between H and D. Only zero point motion will be
affected. Deuterium NMR is exactly the same as H NMR, except
that experimentally the D signal is weak, noisy and broad. In
practice, D substitution is used to suppress selected H resonances.

Best wishes,
     Davide



On 09/21/2012 02:44 PM, Prasenjit Ghosh wrote:
> Dear all,
>
> I want to calculate the 13C NMR spectra of CDCl3, where D is the
> deuterium......How do I incorporate the fact that D has one extra neutron in it?
> Or since we are interested in the C NMR spectra, it will not effect the calculation?
>
> With regards,
>
> Prasenjit
>
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