Anne McCoy

Anne McCoy
Anne McCoy
Divisional Affiliation: Physical, Theoretical, Chemical Physics
Office: 2108 Newman & Wolfrom Laboratory
Phone: 614-292-9694


Professor McCoy received her B. S. degree in Chemistry from Haverford College in 1987, her Ph. D. degree in Chemistry from the University of Wisconsin-Madison in 1992 and was a Golda Meir post-doctoral fellow with Benny Gerber at the Hebrew University and University of California, Irvine. She joined faculty at the Ohio State University in 1994. She was promoted in 2000 to Associate Professor and again in 2004 to Professor. Professor McCoy has received a CAREER award from the National Science Foundation, the 1998 Ernst D. Bergmann Memorial Award from the US/Israel Binational Science Foundation, was named a Camille Dreyfus Teacher/Scholar in 1999, was recognized as an Outstanding Woman in Science by AWISCO in 2005 and gave the Crano Memorial Lecture for the Akron Section of the ACS in 2011. Profesor McCoy is a fellow of the American Physical Society (2007), the American Chemical Society (2009) and the AAAS (2011).  She is also the Deputy Editor for the Journal of Physical Chemistry A and the Chair of the American Chemical Society’s Committee on Professional Training.

Research Overview

Theoretical Chemistry, Reaction Dynamics, Chemistry in Clusters

My group’s research focuses on two interrelated areas of investigation. The first involves the development of theoretical and computational approaches for studying energy flow in chemical systems. We generally focus on systems that have been studied or are currently being studied by our experimental collaborators, or that are potential targets for future experimental investigation. The second involves detailed studies of the targeted systems. These two focuses are clearly interconnected, and often in an effort to elucidate properties of a particular system or process, we find that we need to develop the theoretical and computational tools to perform the study.

More specifically, our research involves studies of energy flow, as probed through spectroscopy and dynamics studies, of molecules, molecular ions, and complexes comprised of small molecules or ions and one or several solvating molecules. These gas phase systems are of interest for several reasons. First, as indicated above, they are systems for which we can make direct connections with experimental studies that are being undertaken by our current and potential future collaborators. A second source of our interest in these small systems comes from the fact that their size makes them amenable to very detailed experimental and theoretical studies. In this way they provide a laboratory through which we can probe fundamental physical phenomena. They also allow us to ask detailed questions relating to atmospheric and combustion chemistry.

From a purely theoretical prospective, these processes and systems are of particular interest to us because the experimental findings could not be fully interpreted using the computational chemistry tools that are readily available to the chemistry community – specifically running an electronic structure calculation using a commercially available computer program with the appropriate inputs for calculating the vibrational spectrum. As a result, a central goal of my research program has been and continues to be in generating the tools needed to elucidate the experimental signatures of large-amplitude motions.

Recent examples:

  • A study that probed solvent-induced long-range electron transfer in IBr-(CO2), a general phenomena, but one which could be more deeply investigated through studies of this five atom system.
  • A series of studies that focused on connection between hydrogen bond strength, proton transfer, and vibrational spectroscopy of the fluoride-water complex and protonated water clusters.
  • Developments of and extensions to Diffusion Monte Carlo approaches for studying molecular vibrations and rotations.

On-going investigations:

  • Developing the tools necessary to evaluate anharmonic vibrational frequencies “on the fly” using electronic structure theory.
  • Developing quantum/classical approaches to further elucidate the mechanisms of long-range electron transfer.
  • Investigations of the connections between vibrational spectra and molecular vibrations in systems that undergo large amplitude motions, in particular, in ion-water complexes. This work focuses on systems that are important to atmospheric processes.
  • Further developments in Quantum Monte Carlo approaches and their applications.

Current Employment of Recent Graduates:
Ph. D. students: Assistant Professor of Chemistry, University of North Carolina, Wilmingon; Assistant Professor of Chemistry, Universidad de Antioquia; visiting Assistant Professor, Muskingum University
Post-doctoral researchers: Associate Professor, Southern Illinois University; Computer programmer in the aviation industry
Undergraduate summer research students: Assistant Professor of Chemistry, University of Northern Florida; Assistant Professor of Chemistry, Ohio State; Post-doctoral researcher, Penn State; Graduate student, Georgia Tech

Anne McCoy will be accepting new graduate students, undergraduate students, and/or post-doctoral researchers into her group and welcomes inquiries regarding openings.



Any of these most recent publications can be obtained in *.pdf format via email. A complete list of all publications can be found here.

  1. Andrew S. Petit, Bethany A. Wellen and Anne B. McCoy, “Using fixed-node diffusion Monte Carlo to investigate the effects of rotation-vibration coupling in highly fluxional asymmetric top molecules: Application to H2D+,” J. Chem. Phys., 138, 013105/1-11 (2012).
  2. Zhou Lin and Anne B. McCoy, “Signatures of large amplitude vibrations in the spectra of H5+ and D5+,” J. Phys. Chem. Letters, 3, 6390-6396 (2012).
  3. J. D. Mosley, T. C. Cheng, A. B. McCoy and M. A. Duncan, “Infrared spectroscopy of the mass 31 cation: Protonated formaldehyde vs methoxy,” J. Phys. Chem. A, 116, 9287-9294 (2012).
  4. Anne B. McCoy, Christopher M. Leavitt, Timothy L. Guasco, Solveig G. Olsen and Mark A. Johnson, “Vibrational manifestations of strong non-Condon effects in the H3O+.X3 (X=Ar, N2, CH4, H2O) complexes: Microscopic analogues of the association band in the vibrational spectrum of water,” PCCP, 14, 7205-7214 (2012).
  5. Andrew S. Petit, Bethany A. Wellen and Anne B. McCoy, “Unraveling rotation-vibration mixing in highly fluxional molecules using Diffusion Monte Carlo: Applications to H3+ and H3O+,” J. Chem. Phys., 074101/1-12 (2012).
  6. Amanda S. Case, Elisa M. Miller, Joshua P. Martin, Yu-Ju Lu, Leonid Sheps, Anne B. McCoy, and W. Carl Lineberger, “Dynamic Mapping of CN Rotation Following Photoexcitation of ICN,”Angewandte Chemie, 51, 2651-2653 (2012)
  7. Elisa M. Miller, Leonid Sheps, Yu-Ju Lu, Amanda Case, Anne B. McCoy and W. Carl Lineberger, “Resolving Electronic Excited States of ICN using Photoelectron Spectroscopy of ICN,”J. Chem. Phys., 044313/1-8 (2012).
  8. Etienne Garand, Michael Z. Kamrath, Peter A. Jordan, Arron B. Wolk, Anne B. McCoy, Scott J. Miller and Mark A. Johnson, “Direct determination of docking motifs in multiple-contact, non-covalent host-guest linkages through mass-selective vibratonal spectroscopy of cold ionic clusters,” Science, 395, 694-698 (2012).
  9. Kristen M. Vogelhuber, Scott W. Wren, Christopher J. Shaffer, Robert J. McMahon, Anne B. McCoy and W. Carl Lineberger, “Photoelectron spectroscopy of HC4N-,” J. Chem. Phys., 135, 204307/1-9 (2011).
  10. Helen K. Gerardi, Andrew F. DeBlase, Xiaoge Su, Kenneth D. Jordan, Anne B. McCoy and Mark A. Johnson,  “Unraveling the anomalous solvatochromic response of the formate ion vibrational spectrum: An infrared, Ar-tagging study of the HCO2¯, DCO2¯, and HCO2¯·H2O ions,” J. Phys. Chem. Letters., 2, 2437-2441 (2011).
  11. Timothy L. Guasco, Mark A. Johnson and Anne B. McCoy, “Unraveling anharmonic effects in the vibrational predissociation spectra of H5O2+ and its deuterated analogues,”  J. Phys. Chem. A, 115, 5847-5858 (2011).
  12. Anne B. McCoy, “Curious properties of the Morse oscillator” Chem. Phys. Letters, 501, 603-607 (2011).
  13. A. K. Mollner, L. Feng, M. K. Sprague, M. Okumura, D. B. Milligan, W. J. Bloss, S. Sander, P. T. Martien, R. A. Harley, A. B. McCoy and W. P. L. Carter, “Rate constant for gas-phase nitric acid formation in the atmosphere,” Science, 330, 646-649 (2010).
  14. Leonid Sheps, Elisa M. Miller, Samantha Horvath, Matthew A. Thompson, Robert Parson, Anne B. McCoy, and W. Carl Lineberger, , “Solvent-mediated long-range charge transfer during photdissociation of IBr–.CO2,” Science, 328, 220-224 (2010).
  15. Rachael Relph, Ben Elliott, Ryan P. Steele, Michael Kamrath, Timothy L. Guasco, and Mark A. Johnson, Anne B. McCoy, Eldon Ferguson, Albert A. Viggiano, Daniel Schofield and Kenneth D. Jordan, “How the shape of an H-bonded network controls proton coupled water activation in HONO formation,” Science 327, 308-312 (2010).