From owner-chemistry@ccl.net Tue Jul 18 17:13:00 2023 From: "Sridhar S.K. s_k_sridhar++yahoo.co.in" To: CCL Subject: CCL: Need help in the emission MO transition assignment Message-Id: <-54969-230718091410-21655-oHIyc6HhGLZaiQ9YcCPTqQ _ server.ccl.net> X-Original-From: "Sridhar S.K." Date: Tue, 18 Jul 2023 09:14:08 -0400 Sent to CCL by: "Sridhar S.K." [s_k_sridhar++yahoo.co.in] Dear all, This isSridhar, a Ph.D. student, working on the calculation of emission spectra using TD-DFT calculations. I have a doubt regarding the assignment of transitions in the emission spectra, where some reports say HOMO-->LUMO (https://link.springer.com/article/10.1007/s10895-016-2007-9 ) and others report that LUMO-->HOMO (https://www.sciencedirect.com/science/article/abs/pii/S0167732216308376). I am confused which one is correct? I wish to know, in computational emission calculations, what is the proper way to assign the transitions ? (L --> H or H --> L) Kindly help me and looking forward to hearing from you. With regards, Sridhar (s_k_sridhar]|[yahoo.co.in) From owner-chemistry@ccl.net Tue Jul 18 17:48:00 2023 From: "John McKelvey jmmckel a gmail.com" To: CCL Subject: CCL: John McKelvey Message-Id: <-54970-230718152021-23052-btZEx712FIYlRrOhPuXmyA.@.server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Tue, 18 Jul 2023 14:19:55 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel^gmail.com] Thank you to all who have sent recollections of working with John and condolences. It is a comfort to our family to know he will be missed. Eileen On Sun, Jul 9, 2023 at 1:42 PM John McKelvey wrote: > > Hello, > This is Eileen McKelvey, John's wife. > > John was a frequent contributor to this list, not very often since he > retired, but he still tried to keep up. > > John passed away at the age of 85 on July 4 after several weeks of > failing health. > > > This is his obituary: > > John Murray McKelvey Jr. passed away on Tuesday, July 4, 2023 at the > age of 85 in St. Louis, Missouri. > > John was born on November 1, 1937 to John "Murray" McKelvey Sr. and > Nannie "Joyce" Cates McKelvey in Stanley, North Carolina. The family > moved to Rome, Georgia where John grew up. > > John earned degrees from Mercer College and University of Georgia, > culminating in a PhD in Chemistry from the Georgia Institute of > Technology. He did post graduate work in Paris, France and at the > University of California, Berkeley. John was a highly regarded quantum > chemist at the Kodak Research Labs in Rochester, NY for over 20 years, > retiring in 1999. > > While a student in Atlanta, he was a founding member of the Atlanta > Symphony Chorus, led by Robert Shaw. He later enjoyed singing in the > Eastman Rochester Community Chorus and many church choirs. > > John is survived by his wife, Eileen Oldershaw McKelvey; his son CAPT > Paul McKelvey, USN (Mariya); step-daughter Laura Catalano (Jeff); > grandchildren, Alexander and Constantin McKelvey, and Robert, Charles > and Elizabeth Catalano. He was predeceased by his sisters Nancy > Drysdale and Judy Walker. He will be deeply missed by his nephews Eric > and Brian Miller, Ben and David Walker and their families. > > A Celebration of Life will be held at a later date. > > > If you wish to get in touch with me, I can be reached at eileen dot > mckelvey at gmail. > > Sadly, > Eileen > > > > > -- > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5203 > jmmckel]|[gmail.com -- John McKelvey 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5203 jmmckel]|[gmail.com Virus-free.www.avast.com <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>