Studies of the vibrational couplings of the methyl peroxy radical (CH3OO) reveal how the coupling of the torsional and rotational motion with the CH vibrations manifest in the spectral region of the CH stretch fundamentals.
- Hsu, K.-H.; Huang, Y.-H.; Lee, Y.-P.; Huang, M.; Miller, T. A.; McCoy, A. B. Manifestations of Torsion-CH Stretch Coupling in the Infrared Spectrum of CH3OO. J. Phys. Chem. A 2016, 120, 4827− 4837.
- Huang, M.; Miller, T. A.; McCoy, A. B.; Hsu, K.-H.; Huang, Y.-H.; Lee, Y.-P. Modeling the CH Stretch/Torsion/Rotation Couplings in Methyl Peroxy (CH3OO). J. Phys. Chem. A 2017, 121, 4827− 4837. (Source of image)
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.
- Leonid Sheps, Elisa M. Miller, Samantha Horvath, Matthew A. Thompson, Robert Parson, Anne B. McCoy, and W. Carl Lineberger, “Solvent-mediated electron hopping: long-range charge transfer in IBr–(CO2),” Science, 328, 220-224 (2010)
Hydrogen Bonding and Proton Transfer
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.
- Samantha Horvath, Anne B. McCoy, Joseph R. Roscioli and Mark A. Johnson, “Vibrationally induced proton transfer in F–.H2O and F–.D2O” Phys. Chem. A 112, 12337-44 (2008). (Source of image)
- Conrad T. Wolke, Joseph A. Fournier, Laura C. Dzugan, Matias R. Fagiani, Tuguldur T. Odbadrakh, Harald Knorke, Anne B. McCoy, Kenneth D. Jordan, Knut R. Asmis and Mark A. Johnson, “Spectroscopic snapshots of the proton transfer mechanism in water: Vibrational spectra of frozen protonated water clusters reveal the cooperative structural deformations at the heart of the intermolecular proton transfer event,” Science 354, 1131-1135 (2016).
- Chinh H. Duong, Olga Gorlova, Nan Yang, Patrick J. Kelleher, Mark A. Johnson, Anne B. McCoy, Qu Wu and Joel M. Bowman, “Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory,” J. Phys. Chem. Lett. 8, 3782-3789 (2017).
Diffusion Monte Carlo
Developments of and extensions to Diffusion Monte Carlo approaches for studying molecular vibrations and rotations. Molecules of interest have included H5+, CH5+, and protonated and deprotonated water clusters.
- Jason E. Ford and Anne B. McCoy, “Calculating Rovibrationally Excited States of H2D+ and HD2+ by Combination of Fixed Node and Multi-State Rotational Diffusion Monte Carlo,” Chem. Phys. Lett, 645, 15-19 (2016).
- Andrew S. Petit, Jason E. Ford and Anne B. McCoy, “Simultaneous Evaluation of Multiple Rotationally Excited States of H3+, H3O+ and CH5+ Using Diffusion Monte Carlo,” J. Phys. Chem. A, 118, 7206-7220 (2014) [K. D. Jordan Festschrift]
- Zhou Lin and Anne B. McCoy, “Investigation of the Structure and Spectroscopy of H5+ Using Diffusion Monte Carlo,” J. Phys. Chem. A, 117, 11725-11736 (2013) [Wittig Festschrift]. (Source of image)
- 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