Publications 2015

Title Authors Journal or Book Vol. Page Year
pdf-icon Pruning the Hamiltonian Matrix in MULTIMODE: Test for C2H4 and Application to CH3NO2 Using a New Ab Initio Potential Energy Surface X. H. Wang, S. Carter, and J. M. Bowman J. Phys. Chem. A 119 11632 2015
pdf-icon Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN+ Q. Yu, J. M. Bowman, R. C. Fortenberry, J. S. Mancini, T. J. Lee, T. D. Crawford, W. Klemperer, and J. S. Francisco J. Phys. Chem. A 119 11623 2015
pdf-icon Vibrational second-order perturbation theory (VPT2) using local monomer normal modes Q. Yu and J. M. Bowman Mol. Phys. 113 3964 2015
pdf-icon Crossed Molecular Beams and Quasiclassical Trajectory Surface Hopping Studies of the Multichannel Nonadiabatic O(3P) + Ethylene Reaction at High Collision Energy N. Balucani, F. Leonori, P. Casavecchia, B. Fu, and J. M. Bowman, J. Phys. Chem. A 119 12498 2015
Full-dimensional, High-level ab initio Potential Energy Surfaces for H2(H2O) and H2(H2O)2 with Application to Hydrogen Clathrate Hydrates Z. Homayoon, R. Conte, C. Qu, and J. M. Bowman J. Chem. Phys. 143 084302 2015
Trajectory and Model Studies of Collisions of Highly Excited Methane with Water Using an ab initio Potential R. Conte, P. L. Houston, and J. M. Bowman J. Phys. Chem. A 119  12304 2015
Communication: Spectroscopic Consequences of Proton Delocalization in OCHCO+ R. C. Fortenberry, Q. Yu, J. S. Mancini, J. M. Bowman, T. J. Lee, T. D. Crawford, W. F. Klemperer, and J. S. Francisco J. Chem. Phys. 143 071102 2015
Visible/Infrared Dissociation of NO3: Roaming in the Dark or Roaming on the Ground? R. Fernando, A. Dey, B. M. Broderick, B. N. Fu, Z. Homayoon, J. M. Bowman, and A. G. Suits J. Phys. Chem. A 119 7163 2015
Quantum dynamics of CO-H2 in full dimensionality B. Yang, P. Zhang, X. Wang, P. C. Stancil, J. M. Bowman, N. Balakrishnan, and R. C. Forrey Nat. Commun. 6 6629 2015
Does Infrared Multiphoton Dissociation of Vinyl Chloride Yield Cold Vinylidene? R. Fernando, C. Qu, J. M. Bowman, R. W. Field, and A. G. Suits J. Phys. Chem. Lett. 6 2457 2015
Ab initio computational spectroscopy and vibrational dynamics of polyatomic molecules: Applications to syn and anti-CH3CHOO and NO3 J. M. Bowman, X. Wang, and Z. Homayoon J. Mol. Spectrosc. 311 2 2015
A Combined Crossed Molecular Beam and Quasiclassical Trajectory Study of the Titan-Relevant N(2D) + D2O Reaction N. Balucani, L. Cartechini, P. Casavecchia, Z. Homayoon, and J. M. Bowman Mol. Phys. 113 2296 2015
Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water R. Conte, C. Qu, and J. M. Bowman J. Chem. Theory Comput. 11 1631 2015
Infrared identification of the Criegee intermediates syn– and anti-CH3CHOO, and their distinct conformation-dependent reactivity H.-Y. Lin, Y.-H. Huang, X. Wang, J. M. Bowman, Y. Nishimura, H. A. Witek, and Y.-P. Lee Nat. Commun. 6 7012 2015
MULTIMODE calculations of the infrared spectra of H7+ and D7+ using ab initio potential energy and dipole moment surfaces C. Qu, R. Prosmiti, and J. Bowman Thom H. Dunning, Jr., edited by A. K. Wilson, K. A. Peterson, and D. E. Woon (Springer Berlin Heidelberg, 2015) 10 141 2015
Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment H. Liu, Y. Wang, and J. M. Bowman J. Chem. Phys 142 194502 2015
A Model For Energy Transfer in Collisions of Atoms with Highly Excited Molecules P. L. Houston, R. Conte, and J. M. Bowman J. Phys. Chem. A 119 4695 2015
“Plug and play’’ full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4–H2O C. Qu, R. Conte, P. L. Houston, and J. M. Bowman Phys. Chem. Chem. Phys. 17 8172 2015
Bend Excitation Is Predicted to Greatly Accelerate Isomerization of trans-Hydroxymethylene to Formaldehyde in the Deep Tunneling Region Y. Wang and J. M. Bowman J. Phys. Chem. Lett. 6 124 2015
Isolating the spectral signature of H3O+ in the smallest droplet of dissociated HCl acid J. S. Mancini and J. M. Bowman Phys. Chem. Chem. Phys. 17 6222 2015
Ab Initio Quantum Approaches to the IR Spectroscopy of Water and Hydrates J. M. Bowman, Y. Wang, H. Liu, and J. S. Mancini J. Phys. Chem. Lett 6 366 2015
Quantum dynamics of CO-H2 in full dimensionality B. Yang, P. Zhang, X. Wang, P. C. Stancil, J. M. Bowman, N. Balakrishnan, and R. C. Forrey Nat. Commun. 6 6629 2015
Visible/Infrared Dissociation of NO3: Roaming in the Dark or Roaming on the Ground? R. Fernando, A. Dey, B. Broderick, B. Fu, Z. Homayoon, J. M. Bowman, and A. G. Suits J. Phys Chem. A 119 7163 2015