Title: Using Vibrational Perturbation Theory to Gain Chemical Insights from Vibrational Spectra
Anne McCoy received her B.S. in Chemistry at Haverford College in 1987, and returned to Connecticut to teach chemistry at Hotchkiss before pursuing a PhD with Ned Sibert at the University of Wisconsin. After graduating from the University of Wisconsin in 1992, Anne took a post doctoral position with Prof. R. Benny Gerber, dividing her time between the Hebrew University in Jerusalem and the University of California, Irvine. She began her independent research program at Ohio State in 1994, where she rose through the ranks. She moved to the University of Washington in 2015.
Prof. McCoy is a Fellow of the American Physical Society (2007), the American Chemical Society (2009) and the American Association for the Advancement of Science (2012). From 2005-2011 she was a Senior Editor for the Journal of Physical Chemistry, and as the Deputy Editor of the Journal of Physical Chemistry-A from 2011 to 2020. She has served as an officer of the PHYS division of the ACS and was a member of the ACS Committee on Professional Training from 2008-2018, serving as chair from 2012-2014. She is currently the Vice-Chair of the Division of Chemical Physics of the APS, and co-editor for Annual Reviews of Physical Chemistry (2023-2027). Her contributions have been recognized through a CAREER Award from the NSF; Camille Dreyfus Teacher/Scholar Award, Crano Lectureship from the Akron Section of the ACS, the 2022 Garvin-Olin Medal from the American Chemical Society, and the 2023 Jack Simons Award in Theoretical Chemsitry.
In this talk, I will discuss work in our group in exploring spectral signatures of large amplitude vibrational motions, focusing on studies using vibrational perturbation theory. This is a method that was the focus of my PhD thesis work with Ned Sibert, and connections will be made to insights gleaned from those earlier stuies. The focus of this talk wil be on hydrogen-bonded complexes and radicals. The vibrational spectra of these systems contain features that cannot be understood by the usual harmonic description of molecular vibrations, and often contain more peaks than one would expect. The breakdown of the harmonic treatment of molecular vibrations reflects both the anharmonicity along this coordinate and coupling between this mode and other low frequency modes in these systems. It also reflects changes in the electronic structure as molecules vibrate. The presentation will draw from reported vibrational spectra and will focus how we can use vibrational perturbation theory to unravel the insights that can be obtained from the spectra of these molecular systems. Implications of these studies into the condensed phase dynamics and spectroscopy will also be discussed.
Keywords: Spectroscopy; theory; hydrogen bonding
Host: Prof. Yang Yang