CCL: covalency and ionicity



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
more details  http://vjsolo.weebly.com



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