From owner-chemistry@ccl.net Fri May 24 01:30:00 2013 From: "Visvaldas K. coyote_v2002++yahoo.com" To: CCL Subject: CCL: Charged systems in electric field Message-Id: <-48728-130524012840-21649-CPs6KNOvXEDWisFN5m7rVA!^!server.ccl.net> X-Original-From: "Visvaldas K." Content-Type: multipart/alternative; boundary="1125311499-123212782-1369373314=:61644" Date: Thu, 23 May 2013 22:28:34 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002|,|yahoo.com] --1125311499-123212782-1369373314=:61644 Content-Type: text/plain; charset=us-ascii I am not sure about the binding energies, but _quite_ a while ago we looked at the optimization of charged species in electric field using constraints, perhaps this could be helpful. http://pubs.acs.org/doi/abs/10.1021/jp9722824 http://www.sciencedirect.com/science/article/pii/S000926149800342X Best regards, Vis > Subject: CCL: Charged systems in electric field > > Dear CCLers, > > I am sorry for resending me request! I was so distracted that did not read my > message! > I think no one will understand my message! > Here is the correct question: > > I am looking for a practical solution for measuring the binding energy of a > charged complex in uniform electric field. As far as I know this is not a trivial > task! > For neutral or charged systems without electric field one can employ the > following equation for measuring the binding nergy: > > E(binding)[AB+]= E[AB+] - {EA + E[B+]} > > However, for charged systems in external field the total energy is a gauge > dependent property. Does anyone know an example in literature that someone > measured the binding energy of charged species in electric filed? Any help will > be highly appreciated. > > With my sincere regards, > Cina Foroutan-Nejad > --1125311499-123212782-1369373314=:61644 Content-Type: text/html; charset=us-ascii
I am not sure about the binding energies, but _quite_ a while ago we looked at the optimization
of charged species in electric field using constraints, perhaps this could be helpful.

http://pubs.acs.org/doi/abs/10.1021/jp9722824
http://www.sciencedirect.com/science/article/pii/S000926149800342X

Best regards,
Vis



> Subject: CCL: Charged systems in electric field
>
> Dear CCLers,
>
> I am sorry for resending me request! I was so distracted that did not read
my
> message!
> I think no one will understand my message!
> Here is the correct question:
>
> I am looking for a practical solution for measuring the binding energy of
a
> charged complex in uniform electric field. As far as I know this is not a
trivial
> task!
> For neutral or charged systems without electric field one can employ the
> following equation for measuring the binding nergy:
>
> E(binding)[AB+]= E[AB+] - {EA + E[B+]}
>
> However, for charged systems in external field the total energy is a gauge
> dependent property. Does anyone know an example in literature that someone
> measured the binding energy of charged species in electric filed? Any help
will
> be highly appreciated.
>
> With my sincere regards,
> Cina Foroutan-Nejad
>

--1125311499-123212782-1369373314=:61644-- From owner-chemistry@ccl.net Fri May 24 12:32:00 2013 From: "kalyan onekalyan[]yahoo.com" To: CCL Subject: CCL: Charged systems in electric field Message-Id: <-48729-130524025430-11647-oGuO15V1E9bplrR8YGqk2Q[A]server.ccl.net> X-Original-From: kalyan Content-Type: multipart/alternative; boundary="1524547028-1251963141-1369378459=:44680" Date: Thu, 23 May 2013 23:54:19 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: kalyan [onekalyan * yahoo.com] --1524547028-1251963141-1369378459=:44680 Content-Type: text/plain; charset=us-ascii CO2+BMIM+CL =($CO2+BMIM+CL$-$CO2$-$BMIM$-$CL$)*627.509 (XL Calculations in kcal/mol) Now CO2 Compoud BMIM =Cation CL =Anion so complex =(complex -compound -cation-anion) Binding energies of [BMIM][CL]With CO2 . i.e. complex in kcal . Hope you got my point Best regards kalyan Kalyan Kumar Dhar (MS,PhD) Politecnico di Milano T: +39.02.2399.4742/3107/3106 M: +39.388.753.0822 E: kdhar-$-chem.polimi.it F :+39.02.2399.3180/3080 Facebook : http://www.facebook.com/Engineer.Partha LinkedIn :http://www.linkedin.com/in/onekalyan >________________________________ > From: Visvaldas K. coyote_v2002++yahoo.com >To: "Dhar, Kalyan kumar " >Sent: Friday, May 24, 2013 7:28 AM >Subject: CCL: Charged systems in electric field > > > >I am not sure about the binding energies, but _quite_ a while ago we looked at the optimization >of charged species in electric field using constraints, perhaps this could be helpful. > >http://pubs.acs.org/doi/abs/10.1021/jp9722824 >http://www.sciencedirect.com/science/article/pii/S000926149800342X > >Best regards, >Vis > > > > >> Subject: CCL: Charged systems in electric field >> >> Dear CCLers, >> >> I am sorry for resending me request! I was so distracted that did not read >my >> message! >> I think no one will understand my message! >> Here is the correct question: >> >> I am looking for a practical solution for measuring the binding energy of >a >> charged complex in uniform electric field. As far as I know this is not a >trivial >> task! >> For neutral or charged systems without electric field one can employ the >> following equation for measuring the binding nergy: >> >> E(binding)[AB+]= E[AB+] - {EA + E[B+]} >> >> However, for charged systems in external field the total energy is a gauge >> dependent property. Does anyone know an example in literature that someone >> measured the binding energy of charged species in electric filed? Any help >will >> be highly appreciated. >> >> With my sincere regards, >> Cina Foroutan-Nejad >> > > > > --1524547028-1251963141-1369378459=:44680 Content-Type: text/html; charset=us-ascii
CO2+BMIM+CL =($CO2+BMIM+CL$-$CO2$-$BMIM$-$CL$)*627.509 (XL Calculations in kcal/mol)

Now CO2 Compoud
BMIM =Cation
CL =Anion

so complex =(complex -compound -cation-anion)

Binding energies of [BMIM][CL]With CO2 . i.e. complex in kcal .

Hope you got my point
Best regards
kalyan

Kalyan Kumar Dhar (MS,PhD)
Politecnico di Milano
T: +39.02.2399.4742/3107/3106
M: +39.388.753.0822
E: kdhar-$-chem.polimi.it
F :+39.02.2399.3180/3080

Facebook : http://www.facebook.com/Engineer.Partha
LinkedIn :http://www.linkedin.com/in/onekalyan


From: Visvaldas K. coyote_v2002++yahoo.com <owner-chemistry-$-ccl.net>
To: "Dhar, Kalyan kumar " <kalyan.dhar-$-mail.polimi.it>
Sent: Friday, May 24, 2013 7:28 AM
Subject: CCL: Charged systems in electric field

I am not sure about the binding energies, but _quite_ a while ago we looked at the optimization
of charged species in electric field using constraints, perhaps this could be helpful.

http://pubs.acs.org/doi/abs/10.1021/jp9722824
http://www.sciencedirect.com/science/article/pii/S000926149800342X

Best regards,
Vis



> Subject: CCL: Charged systems in electric field
>
> Dear CCLers,
>
> I am sorry for resending me request! I was so distracted that did not read
my
> message!
> I think no one will understand my message!
> Here is the correct question:
>
> I am looking for a practical solution for measuring the binding energy of
a
> charged complex in uniform electric field. As far as I know this is not a
trivial
> task!
> For neutral or charged systems without electric field one can employ the
> following equation for measuring the binding nergy:
>
> E(binding)[AB+]= E[AB+] - {EA + E[B+]}
>
> However, for charged systems in external field the total energy is a gauge
> dependent property. Does anyone know an example in literature that someone
> measured the binding energy of charged species in electric filed? Any help
will
> be highly appreciated.
>
> With my sincere regards,
> Cina Foroutan-Nejad
>



--1524547028-1251963141-1369378459=:44680--