Joel Bowman

Ab Initio Potentials

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We have been developing full dimensional ab initio-based potential energy surfaces.  These surfaces satisfy permutational symmetry with respect to interchange of like nuclei.

Here is the current list of potentials with references where appropriate:

C₂H₂

A scaled ab initio potential energy surface for acetylene and vinylidene, D. Xu, H. Guo, S.-L. Zou, and J. M. Bowman, Chem. Phys. Lett. 377, 582 (2003).

CH₅⁺

Classical and quasiclassical spectral analysis of CH₅⁺ using an ab initio potential energy surface, A. Brown, B. J. Braams, K. M. Christoffel, Z. Jin, and J. M. Bowman, J. Chem. Phys. 119, 8790 (2003).

Quantum and classical studies of vibrational motion of CH₅⁺ on a global potential energy surface obtained from a novel ab initio direct dynamics approach, A. Brown, A. B. McCoy, B. J. Braams, Z. Jin, and J. M. Bowman, J. Chem. Phys., 121, 4105 (2004).

H₃O₂^-

Quantum calculations of vibrational energies of H₃O₂^- on an ab initio potential, X. Huang, B. J. Braams, S. Carter, J. M. Bowman, J. Am. Chem. Soc. 126, 5042 (2004).

H₂CO

A global ab initio potential energy surface for formaldehyde, X.-B. Zhang, S.-L. Zou, L. B. Harding, and J. M. Bowman, J. Phys. Chem. A 108, 8980 (2004).

BrHI^-

Experimental and theoretical study of the infrared spectra of BrHI^- and BrDI^-, M. J. Nee, A. D. Osterwalder, D. M. Neumark, C. Kaposta, C. C. Uhalte, T. Xie, A. L. Kaledin, J. M. Bowman, S. Carter, and K. R. Asmis, J. Chem. Phys. 121, 7529 (2004).

O(³P) + C₃H₃

Construction of a global potential energy surface from novel ab initio molecular dynamics for the O(³P) + C₃H₃ reaction, S. C. Park, B. J. Braams, and J. M. Bowman, J. Theor. Comput. Chem. 4, 163 (2005).

H₅O₂⁺

Ab initio Potential energy and dipole moment surfaces for H₅O₂⁺, X. Huang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005).

H₅⁺

Ab initio Global Potential Energy Surface for H₅⁺ --> H₃⁺ + H₂, Zhen Xie, Bastiaan J. Braams, and Joel M. Bowman, J. Chem. Phys. 122, 224307 (2005).

(H₂O)₂

Ab Initio Potential Energy and Dipole Moment Surfaces of (H₂O)₂, X. Huang, B. Braams, and J. M. Bowman, J. Phys. Chem., submitted.

C(³P)+C₂H₂

S. C. Park, B. Braams, and J. M. Bowman, to be published.

C(¹D)+C₂H₂

C. Chen, B. Braams, J. M. Bowman, to be published.

CH₃OH

X. Huang, S. Carter, B. Braams, J. M. Bowman, to be published.

H+CH₄

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X. Zhang, B. Braams, J. M. Bowman, to be published.