From owner-chemistry@ccl.net Wed Feb 29 04:30:01 2012 From: "Hyunbok Lee mutebeat . gmail.com" To: CCL Subject: CCL: charged energy obtained with neutrally optimized geometry Message-Id: <-46402-120229042550-20724-8P/PoGpA6Jg0qXSWnPawmA.:.server.ccl.net> X-Original-From: Hyunbok Lee Content-Type: multipart/alternative; boundary=0015175cada47646ff04ba16ed00 Date: Wed, 29 Feb 2012 18:25:42 +0900 MIME-Version: 1.0 Sent to CCL by: Hyunbok Lee [mutebeat]=[gmail.com] --0015175cada47646ff04ba16ed00 Content-Type: text/plain; charset=ISO-8859-1 Thanks to your helpful mention. I'm somewhat confused. On Tue, Feb 28, 2012 at 9:03 PM, steinbrt{:}rci.rutgers.edu < owner-chemistry*ccl.net> wrote: > > Sent to CCL by: steinbrt-.-rci.rutgers.edu > Hi, > > > Generally, the neutral energy obtained with neutrally optimized geometry > > has > > lower energy than the charged energy obtained with neutrally optimized > > geometry. > > > > However, sometimes calculated results show that the charged energy > > obtained > > with neutrally optimized geometry has lower energy than the neutral > energy > > obtained with neutrally optimized geometry. > > > > I think it does not make sense. > > I am no quantum chemistry expert, but why does this not make sense? The > two systems differ by an electron, so you can't say anything about > relative energies. Effectively, you are calculating the ionization energy > with respect to a free electron and even if that is expected to be > positive, depending on the quality of your QM model the result may be > either. > > Thomas > > Dr. Thomas Steinbrecher > formerly at the > BioMaps Institute > Rutgers University > 610 Taylor Rd. > Piscataway, NJ 08854> > > --0015175cada47646ff04ba16ed00 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Thanks to your helpful mention.

I'm somewhat co= nfused.=A0


On Tue, Feb 28, 201= 2 at 9:03 PM, steinbrt{:}rci.rutgers.edu= <owner= -chemistry*ccl.net> wrote:

Sent to CCL by: steinbrt-.-rci.rutgers.edu
Hi,

> Generally, the neutral energy obtained with neutrally optimized geomet= ry
> has
> lower energy than the charged energy obtained with neutrally optimized=
> geometry.
>
> However, sometimes calculated results show that the charged energy
> obtained
> with neutrally optimized geometry has lower energy than the neutral en= ergy
> obtained with neutrally optimized geometry.
>
> I think it does not make sense.

I am no quantum chemistry expert, but why does this not make sense? T= he
two systems differ by an electron, so you can't say anything about
relative energies. Effectively, you are calculating the ionization energy with respect to a free electron and even if that is expected to be
positive, depending on the quality of your QM model the result may be
either.

Thomas

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854



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--0015175cada47646ff04ba16ed00-- From owner-chemistry@ccl.net Wed Feb 29 11:52:01 2012 From: "=?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= hayak]![ariel.ac.il" To: CCL Subject: CCL: solvation and hydrogen bonds, thanks Message-Id: <-46403-120229071414-21618-ZdRZW+5ALqi1taBpviT/TQ[]server.ccl.net> X-Original-From: =?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01CCF6DB.9E03D8EE" Date: Wed, 29 Feb 2012 14:13:59 +0200 MIME-Version: 1.0 Sent to CCL by: =?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= [hayak[]ariel.ac.il] This is a multi-part message in MIME format. ------_=_NextPart_001_01CCF6DB.9E03D8EE Content-Type: text/plain; charset="windows-1255" Content-Transfer-Encoding: quoted-printable I want to thank everyone who reacts to my question, it was helpful =20 Thanks =20 =20 Dr. Haya Kornweitz Department of Biological Chemistry Ariel University Center In Samaria P.O.B. 3, Ariel 44837 ISRAEL Tel. +972-3-9066347 Tel.(home) +972-2-9973630 Cel. 054-5372630 FAX(home): +972-2-9709032 e-mail: hayak%ariel.ac.il =20 =20 ------_=_NextPart_001_01CCF6DB.9E03D8EE Content-Type: text/html; charset="windows-1255" Content-Transfer-Encoding: quoted-printable

I want to = thank =A0everyone who reacts to my question, it was = helpful

 

Thanks

 

 

D= r. Haya Kornweitz

D= epartment of Biological Chemistry
Ariel University Center  In = Samaria
P.O.B. 3, Ariel 44837
ISRAEL

Tel. = +972-3-9066347

T= el.(home) +972-2-9973630

C= el. 054-5372630
FAX(home): +972-2-9709032

e-mail: hayak%ariel.ac.il

 

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