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=-Ìl.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