Dear Anuj Tripathi:

The p= hosphescence from a computational chemistry perspective is the difference i= n energy between the lowest energy structurally optimized (relaxed) triplet= excited-state and the corresponding structure in its lowest energy singlet= ground-state (un-relaxed).

To achieve the first structure you= should use TDDFT or a multi-reference method with the specified state. Alt= ernatively, one can simply set the molecule to triplet and optimize (althou= gh I welcome CCL to tell me difference between doing this and using TDDFT t= o optimize the triplet - a nagging question for me many years now).

Best,

Peter

On Fri, Aug 25, 2017 at 8:43 AM,= Anuj Tripathi tranuj]_[gmail.com <= owner-chemistry===ccl.net> wrote:

Sent to CCL by: "Anuj=C2=A0 Tripathi" [tranuj*gmail.com]
How to calculate PHOSPHORESCENCE computationally?

Anuj Tripathi
tranuj(_)= gmail.com
NIT Kurukshtera

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--94eb2c18f22ac5ccdc0557905351-- From owner-chemistry@ccl.net Fri Aug 25 12:01:01 2017 From: "Jim Kress jimkress35 : gmail.com" To: CCL Subject: CCL: regarding calculation Message-Id: <-52955-170825115911-16068-2EDJULzJLg2FBYOH1oJFpA|server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 25 Aug 2017 11:58:55 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35^gmail.com] Use ORCA. It has a special workflow to do just what you want. https://orcaforum.cec.mpg.de/portal.php Jim -----Original Message----- > From: owner-chemistry+jimkress35==gmail.com:_:ccl.net [mailto:owner-chemistry+jimkress35==gmail.com:_:ccl.net] On Behalf Of Anuj Tripathi tranuj]_[gmail.com Sent: Friday, August 25, 2017 2:44 AM To: Kress, Jim Subject: CCL: regarding calculation Sent to CCL by: "Anuj Tripathi" [tranuj*gmail.com] How to calculate PHOSPHORESCENCE computationally? Anuj Tripathi tranuj(_)gmail.com NIT Kurukshterahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Aug 25 18:28:00 2017 From: "Igors Mihailovs igorsm**cfi.lu.lv" To: CCL Subject: CCL: Vibrational sublevels along particular coordinate on PES Message-Id: <-52956-170825154931-7703-BT0yxnfi6IYTDP3nZjZOrw%server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US Content-Type: multipart/alternative; boundary="------------F4C63DE21E867218C5F18A4F" Date: Fri, 25 Aug 2017 22:51:44 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm~~cfi.lu.lv] This is a multi-part message in MIME format. --------------F4C63DE21E867218C5F18A4F Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear computational chemistry specialists, Thank you all for your help and clarifications! Now I think I have an idea about analysing a multidimentional PES, at least from the viewpoint of statistical mechanics... Several minor questions, though: 1. Eric Hermes erichermes+/-gmail.com wrote: Second, this approach is only valid if your reaction coordinate is sufficiently flat that it can be treated classically. How flat is "sufficiently flat" PES? For example, I have barriers of 10 to 20 kcal/mol for going from 10° to 90° torsion (actually this is called internal rotation, I think). Is that "sufficiently flat"? Could someone provide examples for "not sufficiently flat" case (I mean, among well-known ones)? Do I understand it correctly that the restriction applies to cases when tunneling appears, which has also Heribert mentioned (as with proton transitions)? Can I assume that if the PES is "sufficiently flat", then the vibrational sublevels are close to each other? For the my case of internal rotation, for instance... 2. Heribert Reis hreis]|[eie.gr wrote: |the vibrational wave function of the lowest level (for simplicity) around that dihedral value| I am not sure I have understood this. In accord with the following discussion, does that mean I would need to solve for the one-dimensional problem with my 1D-PES as the well potential, which would provide me with vibrational levels, of which some will be located at the vicinity of torsion angle value NN°, some other level at MM°, etc., etc.? Thank you all again in advance! --------------F4C63DE21E867218C5F18A4F Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Dear computational chemistry specialists,

Thank you all for your help and clarifications! Now I think I have an idea about analysing a multidimentional PES, at least from the viewpoint of statistical mechanics...

Several minor questions, though:

1.
Eric Hermes erichermes+/-gmail.com wrote:

Second, this approach is only valid if your reaction coordinate is sufficiently flat that it can
be treated classically.

How flat is "sufficiently flat" PES? For example, I have barriers of 10 to 20 kcal/mol for going from 10° to 90° torsion (actually this is called internal rotation, I think). Is that "sufficiently flat"? Could someone provide examples for "not sufficiently flat" case (I mean, among well-known ones)? Do I understand it correctly that the restriction applies to cases when tunneling appears, which has also Heribert mentioned (as with proton transitions)?

Can I assume that if the PES is "sufficiently flat", then the vibrational sublevels are close to each other? For the my case of internal rotation, for instance...

2.
Heribert Reis hreis]|[eie.gr wrote:

the vibrational wave function of the lowest level (for simplicity) around that dihedral value

I am not sure I have understood this. In accord with the following discussion, does that mean I would need to solve for the one-dimensional problem with my 1D-PES as the well potential, which would provide me with vibrational levels, of which some will be located at the vicinity of torsion angle value NN°, some other level at MM°, etc., etc.?

Thank you all again in advance!

--------------F4C63DE21E867218C5F18A4F--