From owner-chemistry@ccl.net Sat Mar 23 11:47:00 2013 From: "Pawel Kozyra kozyra.p!^!gmail.com" To: CCL Subject: CCL: Turbomole - IR intensities Message-Id: <-48459-130323101951-6940-0jtokRp/jbtQJvYadJjo0Q__server.ccl.net> X-Original-From: "Pawel Kozyra" Date: Sat, 23 Mar 2013 10:19:49 -0400 Sent to CCL by: "Pawel Kozyra" [kozyra.p++gmail.com] Hi, I cannot find the way of calculating IR intensity (epsilon) by Turbomole. The program gives reduced mass (m_red) and derivative of dipol moment (du/dq) so I hoped that I could calculate (epsilon) by myself: epsilon = (Pi)*NA/(3*m_red*c^2)*(du/dq)^2 NA - Avogadro number E.g. I have m_red du/dq epsilon g/mol a.u. km/mol 1.785 0.0015 3,89 1.999 0.0006 0.75 4.09 0.0017 5.18 I don't know how to obtain the values in the last column. It is important for me whether I should it devide by 2.303 while comparing with experiment or not. Until I do not know how (epsilon) was calculated I don't know how to compare it to experimental data. Thank you for all assistance. Pawel Kozyra kozyra.p||gmail.com From owner-chemistry@ccl.net Sat Mar 23 17:43:00 2013 From: "Soren Eustis soreneustis_-_gmail.com" To: CCL Subject: CCL: Spin-Orbit Coupling for Intersystem Crossing? Message-Id: <-48460-130323174147-16717-9Z4XJz+NHVX6rQuq/JIHiw*server.ccl.net> X-Original-From: Soren Eustis Content-type: multipart/alternative; boundary="B_3446905300_11097181" Date: Sat, 23 Mar 2013 17:41:37 -0400 Mime-version: 1.0 Sent to CCL by: Soren Eustis [soreneustis-#-gmail.com] > This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. --B_3446905300_11097181 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit CCl'ers, I am interested in finding a method to determine the spin-orbit coupling components that determine the efficiency of a singlet-triplet intersystem crossing process. Specifically, I need to determine the probability for the S1 to T1 transition. It seems that there are codes that can calculate the matrix elements for the T1 to S0 radiative decay and thus produce oscillator strengths (phosphorescence). However, this is not quite the process I am interested in describing. I feel that there must be some way to approach this problem theoretically, but I have not yet found the proper method. I would greatly appreciate any help on the matter. Regards, Soren --B_3446905300_11097181 Content-type: text/html; charset="US-ASCII" Content-transfer-encoding: quoted-printable

CCl'ers,

<= div> I am interested in finding a method to determine the spin-o= rbit coupling components that determine the efficiency of a singlet-triplet = intersystem crossing process. Specifically, I need to determine the pr= obability for the S1 to T1 transition. It seems that there are codes t= hat can calculate the matrix elements for the T1 to S0 radiative decay and t= hus produce oscillator strengths (phosphorescence). However, this is n= ot quite the process I am interested in describing.

I feel that th= ere must be some way to approach this problem theoretically, but I have not = yet found the proper method. I would greatly appreciate any help on th= e matter.

Regards,

= Soren

--B_3446905300_11097181--