Dear Abhishek,
You can
also have a look at the recent natural orbitals for chemical valence method,
which works nicely in combination with the energy decomposition
analysis. The ETS-NOCV method by Mitoraj & Michalak also
decomposes the interaction energy in terms of specific orbital contributions and
gives the deformation density due to the orbitals interacting between
fragments.
With kind
regards, Fedor
On 26 Nov 2012, at 08:26,
Vijay Solomon vijaysolomon_2005]~[yahoo.co.in wrote: Dear
abhishek,
Yes, you are right, EDA (Energy Decomposition Analysis) will be very useful in
understanding the covalent/ionic character of a chemical bond and you can also
see G. Frenking's publications for further details. Regarding the weak
interactions, u can also go for SAPT analysis which includes the dispersion
terms along with other attraction and repulsion terms.
Cheers,
vijay solomon. r
wherever you go leave your best and the best will follow
you
Vijay Solomon.R Swiss Federal Commission Fellow
Department of
Chemistry
University of Basel Klingelbergstrasse 80 CH-4056 Basel, Switzerland
From: ABHISHEK SHAHI
shahi.abhishek1984/agmail.com <owner-chemistry=-=ccl.net> To: "Solomon, Vijay "
<vijaysolomon_2005=-=yahoo.co.in> Sent: Monday, 26 November 2012 9:49 AM 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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