If so please let me know.

Best regards,

Sanjay

--
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,
India.

--20cf305b122acc552804a9bec9de-- From owner-chemistry@ccl.net Fri Aug 5 16:44:01 2011 From: "Lars Goerigk lars.goerigk===uni-muenster.de" To: CCL Subject: CCL: dft for radicals? Message-Id: <-45212-110805081118-4528-YXTZpTquWN8nmlvJpV/kZw * server.ccl.net> X-Original-From: Lars Goerigk Content-Transfer-Encoding: 8bit Content-Type: Text/Plain; charset="iso-8859-1" Date: Fri, 5 Aug 2011 14:11:08 +0200 MIME-Version: 1.0 Sent to CCL by: Lars Goerigk [lars.goerigk^^uni-muenster.de] Hi, besides the data for the GMTKN30 subset (as already suggested), you could also have a look at some of Leo Radoms recent publications (of the last 2-3 years) on RSEs and BDEs. The Radom group also comes to the conclusion that double-hybrids work particularly well for radicals. Best wishes, Lars -- Dr. Lars Goerigk Theoretical Organic Chemistry Organisch-Chemisches Institut Universität Münster Corrensstrasse 40 48149 Münster Germany Tel.: +49 251-83-33268 From owner-chemistry@ccl.net Fri Aug 5 17:19:01 2011 From: "Jens Spanget-Larsen spanget]_[ruc.dk" To: CCL Subject: CCL:G: transition dipole moment Message-Id: <-45213-110805071746-25544-xnyTqYcuyvqZRbD1FLJbRw#,#server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Type: multipart/alternative; boundary="------------050400030504050601070501" Date: Fri, 05 Aug 2011 13:17:34 +0200 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget+*+ruc.dk] This is a multi-part message in MIME format. --------------050400030504050601070501 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear Eli! The transition dipole moment is not equal to the difference between ground and excited state dipole moments. The electronic transition dipole moment is an integral defined as M(i,f) = , where W(i) and W(f) are the electronic wavefunctions for the initial and final state, and m is the electric dipole moment operator, m = {mx,my,mz}. The transition dipole moment is a vector, and the direction of the vector is called the polarization direction of the transition. The transition probability is proportional to the square of the length of the vector (more precisely: proportional to the square of the projection onto the electric vector of the electromagnetic radiation field, but in isotropic media, the directional dependence is averaged over all orientations). - When you perform a Gaussian03 CIS or TD calculation, the x, y, and z-components of the transition moments for the calculated electronic transitions are printed under the heading "Ground to excited state transition electric dipole moments (Au)". Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget^_^ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ On 8/4/2011 18:02, Eli Lam eli_lsh()yahoo.com.hk wrote: > Sent to CCL by: "Eli Lam" [eli_lsh,yahoo.com.hk] > Hi CCLers, > > I have some queries to the basic of transition dipole moment and would like to ask what exactly is > transition dipole moment? Is it equalled to the dipole moment difference between the ground state > and the excited state of a molecule? Or how to calculate it using gaussian03 package? And is it > related to the probability of the transition to a particular excited state? > > Thank you so much! > Eli> > --------------050400030504050601070501 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit
Dear Eli!
The transition dipole moment is not equal to the difference between ground and excited state dipole moments. The electronic transition dipole moment is an integral defined as M(i,f) = <W(i)|m|W(f)>, where W(i) and W(f) are the electronic wavefunctions for the initial and final state, and m is the electric dipole moment operator, m = {mx,my,mz}. The transition dipole moment is a vector, and the direction of the vector is called the polarization direction of the transition. The transition probability is proportional to the square of the length of the vector (more precisely: proportional to the square of the projection onto the electric vector of the electromagnetic radiation field, but in isotropic media, the directional dependence is averaged over all orientations). - When you perform a Gaussian03 CIS or TD calculation, the x, y, and z-components of the transition moments for the calculated electronic transitions are printed under the heading "Ground to excited state transition electric dipole moments (Au)".
Yours, Jens >--<

  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:      +45 4674 2710
  Dept. of Science (18.1)     Fax:         +45 4674 3011
  Roskilde University         Mobile:      +45 2320 6246
  P.O.Box 260                 E-Mail:     spanget^_^ruc.dk
  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
  ------------------------------------------------------

On 8/4/2011 18:02, Eli Lam eli_lsh()yahoo.com.hk wrote:

Sent to CCL by: "Eli  Lam" [eli_lsh,yahoo.com.hk]
Hi CCLers, 

I have some queries to the basic of transition dipole moment and would like to ask what exactly is 
transition dipole moment?  Is it equalled to the dipole moment difference between the ground state 
and the excited state of a molecule?  Or how to calculate it using gaussian03 package?  And is it 
related to the probability of the transition to a particular excited state?

Thank you so much!
EliE-mail to subscribers: CHEMISTRY^_^ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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--------------050400030504050601070501-- From owner-chemistry@ccl.net Fri Aug 5 23:20:00 2011 From: "Eli Lam eli_lsh__yahoo.com.hk" To: CCL Subject: CCL: Modelling emission intensity of molecules Message-Id: <-45214-110805231923-11277-AaC8lGAgyHIS7fIfWWKqiA]_[server.ccl.net> X-Original-From: "Eli Lam" Date: Fri, 5 Aug 2011 23:19:20 -0400 Sent to CCL by: "Eli Lam" [eli_lsh:+:yahoo.com.hk] Dear CCLers, I'd like to ask if there's a way to model the relative emission intensity for molecules? Thank you so much! Eli