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Czakó, Gábor, Shepler, Benjamin C., Braams, Bastiaan J., Bowman, Joel M. (2009) Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction. The Journal of Chemical Physics, 130 (8). 84301pp. doi:10.1063/1.3068528

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Reference TypeJournal (article/letter/editorial)
TitleAccurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction
JournalThe Journal of Chemical Physics
AuthorsCzakó, GáborAuthor
Shepler, Benjamin C.Author
Braams, Bastiaan J.Author
Bowman, Joel M.Author
Year2009 (February 28)Volume130
Issue8
PublisherAIP Publishing
DOIdoi:10.1063/1.3068528Search in ResearchGate
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Mindat Ref. ID2330265Long-form Identifiermindat:1:5:2330265:5
GUID0
Full ReferenceCzakó, Gábor, Shepler, Benjamin C., Braams, Bastiaan J., Bowman, Joel M. (2009) Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction. The Journal of Chemical Physics, 130 (8). 84301pp. doi:10.1063/1.3068528
Plain TextCzakó, Gábor, Shepler, Benjamin C., Braams, Bastiaan J., Bowman, Joel M. (2009) Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction. The Journal of Chemical Physics, 130 (8). 84301pp. doi:10.1063/1.3068528
In(2009, February) The Journal of Chemical Physics Vol. 130 (8) AIP Publishing

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Czakó, Gábor, Bowman, Joel M. (2012) Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions. The Journal of Chemical Physics, 136 (4). 44307pp. doi:10.1063/1.3679014
Sharma, Amit R., Braams, Bastiaan J., Carter, Stuart, Shepler, Benjamin C., Bowman, Joel M. (2009) Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl. The Journal of Chemical Physics, 130 (17). 174301pp. doi:10.1063/1.3120607
Czakó, Gábor (2013) Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P3/2) + CH4 → HBr + CH3 reaction. The Journal of Chemical Physics, 138 (13). 134301pp. doi:10.1063/1.4797467
Wang, Yimin, Shepler, Benjamin C., Braams, Bastiaan J., Bowman, Joel M. (2009) Full-dimensional, ab initio potential energy and dipole moment surfaces for water. The Journal of Chemical Physics, 131 (5). 54511pp. doi:10.1063/1.3196178
Chen, Chao, Shepler, Benjamin C., Braams, Bastiaan J., Bowman, Joel M. (2009) Quasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface. Physical Chemistry Chemical Physics, 11 (23). 4722pp. doi:10.1039/b823031e
Chen, Chao, Shepler, Benjamin C., Braams, Bastiaan J., Bowman, Joel M. (2007) Quasiclassical trajectory calculations of the OH+NO2 association reaction on a global potential energy surface. The Journal of Chemical Physics, 127 (10). 104310pp. doi:10.1063/1.2764076
Zhang, Xiubin, Braams, Bastiaan J., Bowman, Joel M. (2006) An ab initio potential surface describing abstraction and exchange for H+CH4. The Journal of Chemical Physics, 124 (2). 21104pp. doi:10.1063/1.2162532
Shank, Alex, Wang, Yimin, Kaledin, Alexey, Braams, Bastiaan J., Bowman, Joel M. (2009) Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer. The Journal of Chemical Physics, 130 (14). 144314pp. doi:10.1063/1.3112403
Czakó, Gábor, Bowman, Joel M. (2011) An ab initio spin–orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions. Physical Chemistry Chemical Physics, 13 (18). 8306pp. doi:10.1039/c0cp02456b
Wang, Dunyou, Czakó, Gábor (2013) Quantum Dynamics Study of the F + CH4 → HF + CH3 Reaction on an Ab Initio Potential Energy Surface. The Journal of Physical Chemistry A, 117 (32). 7124-7130 doi:10.1021/jp4005778
Xie, Zhen, Braams, Bastiaan J., Bowman, Joel M. (2005) Ab initio global potential-energy surface for H5+→H3++H2. The Journal of Chemical Physics, 122 (22). 224307pp. doi:10.1063/1.1927529
 
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