Dear Abhishek,
You
can use any energy decomposition analysis and you will obtain indirectly the
covalency and ionicity of a bond. A direct determination is
made by using the natural bond orders, implemented in
NBO 5.0.
Best
regards,
Sergio
Sent to CCL by: Savita Pundlik [savita.pundlik|*|tcs.com]
Hello Abhishek,
I think population analysis (rather than energy decomposition) will give
some idea about covalency against ionicity.
Desides this, the strength of covalent bond may also be judged by measuring
density at the bond critical point.
Good luck,
-----owner-chemistry+savita.pundlik==http://tcs.com">tcs.com^^ccl.net wrote:
-----
To: "Pundlik, Savita
Sunil " <savita.pundlik^^tcs.com> From: "ABHISHEK SHAHI
shahi.abhishek1984/a\gmail.com" Sent by:
owner-chemistry+savita.pundlik==tcs.com^^ccl.net Date: 11/26/2012 10:46AM Subject: CCL:
covalency and ionicity
Dear All,
Is there any computational method to calculate covalency of a particular bond ?
In many article, It has been seen that this particular bond have some percentage
of covalency and ionicity as well. Will energy decomposition method be helpful
here ? What else a bond contains besides covalency and ionicity ? Please give
your suggestion considering weak interaction along with covalent bond. Thanks a
lot.
Wish you a Merry Christmas and
may this festival bring abundant joy and happiness in your
life!
Regards : ABHISHEK SHAHI Research Scholar Inorganic and
Physical Chemistry Indian Institute Of Science Bangalore-12
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