From owner-chemistry@ccl.net Mon Nov 26 16:07:00 2012 From: "Fedor Goumans goumans(a)scm.com" To: CCL Subject: CCL: covalency and ionicity Message-Id: <-47920-121126133248-10260-pGttBfP1mNeDzMIkkqdtsg .. server.ccl.net> X-Original-From: Fedor Goumans Content-Type: multipart/alternative; boundary=Apple-Mail-2--162080220 Date: Mon, 26 Nov 2012 19:32:38 +0100 Mime-Version: 1.0 (Apple Message framework v1085) Sent to CCL by: Fedor Goumans [goumans|*|scm.com] --Apple-Mail-2--162080220 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii 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, >=20 > 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.=20 >=20 > Cheers, >=20 > vijay solomon. r >=20 > =20 > wherever you go leave your best and the best will follow you > Vijay Solomon.R > Swiss Federal Commission Fellow=20 > Department of Chemistry > University of Basel > Klingelbergstrasse 80 > CH-4056 Basel, Switzerland > more details http://vjsolo.weebly.com >=20 > From: ABHISHEK SHAHI shahi.abhishek1984/agmail.com = > To: "Solomon, Vijay " =20 > Sent: Monday, 26 November 2012 9:49 AM > Subject: CCL: covalency and ionicity >=20 > Dear All,=20 >=20 > 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.=20 >=20 > Wish you a Merry Christmas and may this festival bring abundant joy = and happiness in your life! >=20 > Regards :=20 > ABHISHEK SHAHI > Research Scholar > Inorganic and Physical Chemistry > Indian Institute Of Science > Bangalore-12=20 >=20 >=20 >=20 >=20 >=20 --Apple-Mail-2--162080220 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii 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,

           = ;            &= nbsp;  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
<= div align=3D"left">

=
=
From: = ABHISHEK SHAHI shahi.abhishek1984/agmail.com = <owner-chemistry=3D-=3Dccl.net>
To: "Solomon, Vijay " = <vijaysolomon_2005=3D-=3Dyahoo.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





=

= --Apple-Mail-2--162080220--