Publications 2009

Title Authors Journal or Book Vol. Page Year
Quasiclassical trajectory calculations of correlated product distributions for the F+CHD3(v1=0,1) reactions using an ab initio potential energy surface G. Czako and J. M. Bowman J. Chem. Phys. 131 244302 2009
Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE S. Carter, A. R. Sharma, J. M. Bowman, P. Rosmus, and R. Tarroni J. Chem. Phys. 131 224106 2009
CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction (Communication) G. Czako and J. M. Bowman J. Am. Chem. Soc. 131 17534 2009
Full-dimensional, ab initio potential energy and dipole moment surfaces for water Y. Wang, B. C. Shepler, B. J. Braams and J. M. Bowman J. Chem. Phys. 131 054511 2009
Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals L. Koziol, V. A. Mozhayskiy, B. J. Braams, J. M. Bowman, and A. I. Krylov J. Phys. Chem. A 113 7802 2009
Calculation of the vibrational sprectra of H5O2+ and its deuterium-substitued isotopologues by molecular dynamics simulations M. Kaledin, A. L. Kaledin, J. M. Bowman, J. Ding, and K. D. Jordan J. Phys. Chem. A 113 7671 2009
Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl A. R. Sharma, B. J. Braams, S. Carter, B. C. Shepler, and J. M. Bowman J. Chem. Phys. 130 174301 2009
Reduced-dimensional quantum approach to tunneling splittings using saddle-point normal coordinates E. Kamarchik, Y.-M. Wang, and J. M. Bowman J. Phys. Chem. A 113 7556 2009
Quasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface C. Chen, B. C. Shepler, B. J. Braams, and J. M. Bowman Phys. Chem. Chem. Phys. 11 4722 2009
Three reaction pathways in the H + HCO → H2 + CO reaction K. M. Christoffel and J. M. Bowman J. Phys. Chem. A 113 4138 2009
Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer C. A. Shank, Y.-M. Wang, A. L. Kaledin, B. J. Braams, and J. M. Bowman J. Chem. Phys. 130 144314 2009
Ab initio modeling of molecular IR spectra of astrophysical interest: Application to CH4 R. Warmbier, R. Schneider, A. R. Sharma, B .J. Braams, J. M. Bowman, and P. H. Hauschildt Astron. Astrophys. 495 655 2009
Production of vibrationally excited H2O from charge exchange of H3O+ with cesium J. E. Mann, Z. Xie, J. D. Savee, J. M. Bowman, and R. Continetti J. Chem. Phys. 130 041102 2009
Accurate ab initio potential energy surface, dynamics , and thermochemistry of the F + CH4 → HF + CH3 reaction G. Czako, B. C. Shepler, B. J. Braams, and J. M. Bowman J. Chem. Phys. 130 084301 2009
Proton affinity and enthalpy of formation of formaldehyde G. Czako, B. Nagy, G. Tasi, A. Somogyi, J. Simunek, J. Noga, B. J. Braams, J. M. Bowman, and A. G. Csaszar Int. J. Quant. Chem. 109 2393 2009
High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes S. Carter, N. C. Handy, and J. M. Bowman Mol. Phys. 107 727 2009
Roaming dynamics in formaldehyde-d2 dissociation V. Goncharov, S. A. Lahankar, J. D. Farnum, J. M. Bowman, and A. G. Suits J. Phys. Chem. A 113 15315 2009
Permutationallly invariant potential energy surface in high dimensionality B. J. Braams and J. M. Bowman Int. Rev. Phys. Chem. 28 577 2009