From owner-chemistry@ccl.net Mon Jul 23 04:06:00 2007 From: "Dr. Ponnadurai Ramasami ramchemi^^intnet.mu" To: CCL Subject: CCL: Online conference on Computational and Theoretical Chemistry Applications in Chemical Education Message-Id: <-34779-070723040122-31191-GepvH3PhACea5ij6Q6H3mQ-x-server.ccl.net> X-Original-From: "Dr. Ponnadurai Ramasami" Content-Type: multipart/alternative; boundary="----=_NextPart_000_001D_01C7CD18.D53E7D60" Date: Mon, 23 Jul 2007 11:01:34 +0400 MIME-Version: 1.0 Sent to CCL by: "Dr. Ponnadurai Ramasami" [ramchemi(!)intnet.mu] This is a multi-part message in MIME format. ------=_NextPart_000_001D_01C7CD18.D53E7D60 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all =20 We are planning to have an online conference on Computational and = Theoretical Chemistry Applications in Chemical Education. =20 This is part of CONFCHEM Conferences on Chemistry. See http://www.ched-ccce.org/confchem/index.html =20 The online conference is expected to be held during the summer of 2008. =20 Those working in Computational and Theoretical Chemistry Applications in = Chemical Education are kindly invited to join. =20 Please send a brief abstract of your paper (maximum one A4 page) to = Ponnadurai Ramasami (ramchemi]^[intnet.mu) by the end of September 2007. =20 Feel free to contact me if you need more details. =20 Kind regards Ramasami ramchemi]^[intnet.mu ------=_NextPart_000_001D_01C7CD18.D53E7D60 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear all

 

We are planning to = have an=20 online = conference on Computational and = Theoretical=20 Chemistry Applications in Chemical = Education.

 

This is part of = CONFCHEM = Conferences on=20 Chemistry.

See http://www.ched-ccce.org/confchem/index.html=

 

The online = conference is=20 expected to be held during the summer = of=20 2008.

 

Those working in Computational and Theoretical = Chemistry=20 Applications in Chemical Education are kindly invited to=20 join.

 

Please send a brief abstract of your paper = (maximum one=20 A4 page) to Ponnadurai Ramasami (ramchemi]^[intnet.mu) by the end of September=20 2007.

 

Feel free to contact me if you need more=20 details.

 

Kind regards

Ramasami

ramchemi]^[intnet.mu

 

------=_NextPart_000_001D_01C7CD18.D53E7D60-- From owner-chemistry@ccl.net Mon Jul 23 10:07:01 2007 From: "Shobe, David David.Shobe-.-sud-chemie.com" To: CCL Subject: CCL: Arranging electric charges to manage Dipole moment ..???? Message-Id: <-34780-070723100203-27207-J3jW+9AAre+vlJo1hdDM9w!^!server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 23 Jul 2007 16:01:32 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe{}sud-chemie.com] REAZ, You can calculate the x component of the dipole moment as follows: calculate the sum over charges .SIGMA. qi xi where qi is the magnitude of the i'th charge and (xi, yi, zi) is the position of the i'th charge. All those i's are supposed to be subscripts. The y and z components of the dipole moment are calculated analogously. It may appear at first that this formula is dependent on the choice of origin, but it really isn't, as long as the ensemble of charges is neutral overall. Changing the origin will change each xi in the sum, but the changes will cancel out for positive and negative charges. For a continuous charge density, one replaces the sums with integrals. Regards, --David Shobe -----Original Message----- > From: owner-chemistry=-=ccl.net [mailto:owner-chemistry=-=ccl.net] Sent: Friday, July 20, 2007 9:23 PM To: Shobe, David Subject: CCL: Arranging electric charges to manage Dipole moment ..???? Sent to CCL by: "Reaz Uddin" [riaasuddin : yahoo.com] Hi, Can anybody explain me the arrangement of charges with respect to the dipole moment. I mean, How can I arrange a small number(lets say 8 or 12) of charges where I could find at certain arrangement no dipole moment (like they cancel out each other) or at certain arrangement they show the dipole moment. Take an example of 12 charges in which 4 are + and 4 are -. I would say I arranged them in the following manner: +-+- ++-- +--+ Does the above arrangement show dipole moment,? if yes then please arrange it in a way so that they dont show any dipole moment. Hope I'd get an explanatory answer in this regard. Thanks in advance. I appreciate you guys. REAZhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Mon Jul 23 11:22:00 2007 From: "sameer srivastava gaussianlearner*gmail.com" To: CCL Subject: CCL:G: f polarization function Message-Id: <-34781-070723063537-4382-2IWJegrZpGzy5aXx9xU5IQ!=!server.ccl.net> X-Original-From: "sameer srivastava" Date: Mon, 23 Jul 2007 06:35:34 -0400 Sent to CCL by: "sameer srivastava" [gaussianlearner|*|gmail.com] hi all, i am trying to optimize the geometry of a mercury dimer. i want to use additional f type function for metals especially Hg, Ag, Au, Cu etc. to study metal-metal interaction. in many of the papers i have seen people using some alpha(f) values such as 0.2 for Au etc(Eur. J. Inorg. Chem. 2003, 4202-4210.) i don't have any ideas for values of Hg. Also i don't know how to add this extra f function to input file in gaussian . i am using SDD basis set for metals and 6-31gd for lower elements. can any one help me in this regard by sending a typical input file.... my input file looks like this(without the addition of f polarization function).. %chk=testmm.chk %mem=1500mb opt=(maxcycle=500) freq=noraman rb3lyp/gen pseudo=read optimization by SDD and 631gd for testmm 0 1 Hg 2.31340000 5.21310000 6.23110000 Hg 2.01360000 8.65490000 5.86180000 C 3.71090000 2.46100000 3.17520000 ... ... H 1.25610000 5.15400000 3.68270000 C 2.30590000 3.18220000 1.14350000 H C 0 6-31g(d) **** Hg 0 SDD **** Hg 0 SDD thanks in advance. i will answers the results later on. From owner-chemistry@ccl.net Mon Jul 23 15:20:00 2007 From: "Reaz Uddin riaasuddin|yahoo.com" To: CCL Subject: CCL: Arranging electric charges to manage Dipole moment ..???? Message-Id: <-34782-070723133623-31027-HPX2Rwt9q5nYQeRkWcA16Q|*|server.ccl.net> X-Original-From: Reaz Uddin Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1794778243-1185208557=:24927" Date: Mon, 23 Jul 2007 09:35:57 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Reaz Uddin [riaasuddin]_[yahoo.com] --0-1794778243-1185208557=:24927 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Thanks for the reply. Isn't it possible to say the system has net dipole or not just seeing the arrangement of charges.? Without calculating this components??? As Kumar replied me. Thanks REAZ "Shobe, David David.Shobe-.-sud-chemie.com" wrote: Sent to CCL by: "Shobe, David" [David.Shobe{}sud-chemie.com] REAZ, You can calculate the x component of the dipole moment as follows: calculate the sum over charges .SIGMA. qi xi where qi is the magnitude of the i'th charge and (xi, yi, zi) is the position of the i'th charge. All those i's are supposed to be subscripts. The y and z components of the dipole moment are calculated analogously. It may appear at first that this formula is dependent on the choice of origin, but it really isn't, as long as the ensemble of charges is neutral overall. Changing the origin will change each xi in the sum, but the changes will cancel out for positive and negative charges. For a continuous charge density, one replaces the sums with integrals. Regards, --David Shobe -----Original Message----- > From: owner-chemistry[#]ccl.net [mailto:owner-chemistry[#]ccl.net] Sent: Friday, July 20, 2007 9:23 PM To: Shobe, David Subject: CCL: Arranging electric charges to manage Dipole moment ..???? Sent to CCL by: "Reaz Uddin" [riaasuddin : yahoo.com] Hi, Can anybody explain me the arrangement of charges with respect to the dipole moment. I mean, How can I arrange a small number(lets say 8 or 12) of charges where I could find at certain arrangement no dipole moment (like they cancel out each other) or at certain arrangement they show the dipole moment. Take an example of 12 charges in which 4 are + and 4 are -. I would say I arranged them in the following manner: +-+- ++-- +--+ Does the above arrangement show dipole moment,? if yes then please arrange it in a way so that they dont show any dipole moment. Hope I'd get an explanatory answer in this regard. Thanks in advance. I appreciate you guys. REAZhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Choose the right car based on your needs. Check out Yahoo! Autos new Car Finder tool. --0-1794778243-1185208557=:24927 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Thanks for the reply.
Isn't it possible to say the system has net dipole or not just seeing the arrangement of charges.? Without calculating this components??? As Kumar replied me.
 
Thanks
REAZ

"Shobe, David David.Shobe-.-sud-chemie.com" <owner-chemistry[*]ccl.net> wrote:

Sent to CCL by: "Shobe, David" [David.Shobe{}sud-chemie.com]
REAZ,

You can calculate the x component of the dipole moment as follows:
calculate the sum over charges .SIGMA. qi xi where qi is the magnitude
of the i'th charge and (xi, yi, zi) is the position of the i'th charge.
All those i's are supposed to be subscripts. The y and z components of
the dipole moment are calculated analogously.

It may appear at first that this formula is dependent on the choice of
origin, but it really isn't, as long as the ensemble of charges is
neutral overall. Changing the origin will change each xi in the sum,
but the changes will cancel out for positive and negative charges.

For a continuous charge density, one replaces the sums with integrals.

Regards,
--David Shobe

-----Original Message-----
> From: owner-chemistry[#]ccl.net [mailto:owner-chemistry[#]ccl.net]
Sent: Friday, July 20, 2007 9:23 PM
To: Shobe, David
Subject: CCL: Arranging electric charges to manage Dipole moment ..????


Sent to CCL by: "Reaz Uddin" [riaasuddin : yahoo.com]
Hi,
Can anybody explain me the arrangement of charges with respect to the
dipole moment. I mean, How can I arrange a small number(lets say 8 or
12) of charges where I could find at certain arrangement no dipole
moment (like they cancel out each other) or at certain arrangement they
show the dipole moment. Take an example of 12 charges in which 4 are +
and 4 are -.
I would say I arranged them in the following manner:
+-+-
++--
+--+
Does the above arrangement show dipole moment,? if yes then please
arrange it in a way so that they dont show any dipole moment.
Hope I'd get an explanatory answer in this regard.
Thanks in advance. I appreciate you guys.
REAZhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message.
Thank you.


http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/chemistry/sub_unsub.shtml
http://www.ccl.net/spammers.txt





Choose the right car based on your needs. Check out Yahoo! Autos new Car Finder tool. --0-1794778243-1185208557=:24927-- From owner-chemistry@ccl.net Mon Jul 23 17:57:00 2007 From: "Shobe, David David.Shobe]=[sud-chemie.com" To: CCL Subject: CCL: Arranging electric charges to manage Dipole moment ..???? Message-Id: <-34783-070723175520-15761-xvv5JyBnFTLHgcCe4VRfCQ]~[server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C7CD74.18C58AEE" Date: Mon, 23 Jul 2007 23:54:51 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe**sud-chemie.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C7CD74.18C58AEE Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Sometimes you can use a symmetry argument to show that the dipole moment is zero. But in general? Not that I know of. (I haven't seen Kumar's reply). =20 Example: The arrangement: + - - +=20 - + + - + - - +=20=20=20 has a center of symmetry, and so must have a zero dipole moment; any dipole-moment vector of positive length would be incompatible with the symmetry. =20 --David =20 ________________________________ > From: owner-chemistry|,|ccl.net [mailto:owner-chemistry|,|ccl.net]=20 Sent: Monday, July 23, 2007 12:36 PM To: Shobe, David Subject: CCL: Arranging electric charges to manage Dipole moment ..???? =20 Thanks for the reply. Isn't it possible to say the system has net dipole or not just seeing the arrangement of charges.? Without calculating this components??? As Kumar replied me. =20 Thanks REAZ "Shobe, David David.Shobe-.-sud-chemie.com" wrote: =09 Sent to CCL by: "Shobe, David" [David.Shobe{}sud-chemie.com] REAZ, =09 You can calculate the x component of the dipole moment as follows: calculate the sum over charges .SIGMA. qi xi where qi is the magnitude of the i'th charge and (xi, yi, zi) is the position of the i'th charge. All those i's are supposed to be subscripts. The y and z components of the dipole moment are calculated analogously.=20 =09 It may appear at first that this formula is dependent on the choice of origin, but it really isn't, as long as the ensemble of charges is neutral overall. Changing the origin will change each xi in the sum, but the changes will cancel out for positive and negative charges. =09 For a continuous charge density, one replaces the sums with integrals. =09 Regards, --David Shobe =09 -----Original Message----- > From: owner-chemistry[#]ccl.net [mailto:owner-chemistry[#]ccl.net]=20 Sent: Friday, July 20, 2007 9:23 PM To: Shobe, David Subject: CCL: Arranging electric charges to manage Dipole moment ..???? =09 =09 Sent to CCL by: "Reaz Uddin" [riaasuddin : yahoo.com] Hi,=20 Can anybody explain me the arrangement of charges with respect to the dipole moment. I mean, How can I arrange a small number(lets say 8 or 12) of charges where I could find at certain arrangement no dipole moment (like they cancel out each other) or at certain arrangement they show the dipole moment. Take an example of 12 charges in which 4 are + and 4 are -. I would say I arranged them in the following manner: +-+- ++-- +--+ Does the above arrangement show dipole moment,? if yes then please arrange it in a way so that they dont show any dipole moment. Hope I'd get an explanatory answer in this regard. Thanks in advance. I appreciate you guys. =09 REAZhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/ch emistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message.=20 Thank you. =09 =09 =20=20 This e-mail message may contain confidential and / or privileged informatio= n. If you are not an addressee or otherwise authorized to receive this mess= age, you should not use, copy, disclose or take any action based on this e-= mail or any information contained in the message. If you have received this= material in error, please advise the sender immediately by reply e-mail an= d delete this message.=20 Thank you. ------_=_NextPart_001_01C7CD74.18C58AEE Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Sometimes you can use a symmetry argum= ent to show that the dipole moment is zero.  But in general?  Not tha= t I know of.  (I haven’t seen Kumar’s reply).

 

Example: The arrangement:

+ - - +

- + + -

+ - - +   =

has a center of symmetry, and so must = have a zero dipole moment; any dipole-moment vector of positive length would be incompatible with the symmetry.

 

--David

 


From: owner-chemistry|,|ccl.net [mailto:owner-chemistry|,|ccl.net]
Sent: Monday, July 23, 2007 = 12:36 PM
To: Shobe, David
Subject: CCL: Arranging elec= tric charges to manage Dipole moment ..????

 

Thanks for the reply.

Isn't it possible to say the syste= m has net dipole or not just seeing the arrangement of charges.? Without calculat= ing this components??? As Kumar replied me.

 

Thanks

REAZ

"Shobe, David David.Shobe-.-sud-chemie.com" <owner-chemistry{=3D}ccl.net> wrote:


Sent to CCL by: "Shobe, David" [David.Shobe{}sud-chemie.com]
REAZ,

You can calculate the x component of the dipole moment as follows:
calculate the sum over charges .SIGMA. qi xi where qi is the magnitude
of the i'th charge and (xi, yi, zi) is the position of the i'th charge.
All those i's are supposed to be subscripts. The y and z components of
the dipole moment are calculated analogously.

It may appear at first that this formula is dependent on the choice of
origin, but it really isn't, as long as the ensemble of charges is
neutral overall. Changing the origin will change each xi in the sum,
but the changes will cancel out for positive and negative charges.

For a continuous charge density, one replaces the sums with integrals.

Regards,
--David Shobe

-----Original Message-----
> From: owner-chemistry[#]ccl.net [mailto:owner-chemistry[#]ccl.net]
Sent: Friday, July 20, 2007 9:23 PM
To: Shobe, David
Subject: CCL: Arranging electric charges to manage Dipole moment ..????


Sent to CCL by: "Reaz Uddin" [riaasuddin : yahoo.com]
Hi,
Can anybody explain me the arrangement of charges with respect to the
dipole moment. I mean, How can I arrange a small number(lets say 8 or
12) of charges where I could find at certain arrangement no dipole
moment (like they cancel out each other) or at certain arrangement they
show the dipole moment. Take an example of 12 charges in which 4 are +
and 4 are -.
I would say I arranged them in the following manner:
+-+-
++--
+--+
Does the above arrangement show dipole moment,? if yes then please
arrange it in a way so that they dont show any dipole moment.
Hope I'd get an explanatory answer in this regard.
Thanks in advance. I appreciate you guys.
REAZhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemi= stry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If= you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or a= ny information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message.
Thank you.


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<BR <BR <BR <BR
<BR<BR
<BR
<BR <BR
<BR


 

 


Choose the right car based on your needs. Check out Yahoo! Autos new Car Finder tool.

This e-mail message may contain confidential and / or privileged informatio= n. If you are not an addressee or otherwise authorized to receive this mess= age, you should not use, copy, disclose or take any action based on this e-= mail or any information contained in the message. If you have received this= material in error, please advise the sender immediately by reply e-mail an= d delete this message.
Thank you.
------_=_NextPart_001_01C7CD74.18C58AEE-- From owner-chemistry@ccl.net Mon Jul 23 21:08:01 2007 From: "Donald mkhonto mkhonto_._wisc.edu" To: CCL Subject: CCL: SURFACE ENERGY CALCULATION FROM FORCITE Message-Id: <-34784-070723210333-21807-3hQ1sqbLGWEkS64JajNzDQ..server.ccl.net> X-Original-From: "Donald mkhonto" Date: Mon, 23 Jul 2007 21:03:28 -0400 Sent to CCL by: "Donald mkhonto" [mkhonto**wisc.edu] Does anyone know how to calculate surface energy using the FORCITE software from accelrys materials studio. The surface energy is U = (U-surface - U-bulk)/Area, where U-surface is the energy of the surface and U-bulk is the energy of the bulk (species equal in number to the species contained in the surface) and is devided by the surface area. I am trying to figure out how the energy of the bulk can be calculated from FORCITE when the surface has been constructed to be a 3D crystal with a vaccum slab. Could be the same with a 2D slab I guess. Programes like METADISE and MRVIN would reprouce "the same" surface energy and am looking at ways of using accelrys to do the same and add some organic adsorbates on surfaces. I'll appreciate your help and I hope my question will be clear to everyone. Donald mkhonto]=[wisc.edu