Dear Davide, Thanks a lot for the explanation.
With regards, Prasenjit On 22 September 2012 14:02, Davide Ceresoli <davide.ceresoli at istm.cnr.it>wrote: > 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 > > > > -- > > PRASENJIT GHOSH, > > IISER Pune, > > First floor, Central Tower, Sai Trinity Building > > Garware Circle, Sutarwadi, Pashan > > Pune, Maharashtra 411021, India > > > > Phone: +91 (20) 2590 8203 > > Fax: +91 (20) 2589 9790 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120922/2b4864b2/attachment.htm
