The F + H2 → HF + H Reaction


Potential Fit

Potential Energy Surface for F + H2

Publications

F. Lique, G. Li, H.-J. Werner and M.H. Alexander
Communication: Non-adiabatic coupling and resonances in the F + H2 reaction at low energies
J. Chem. Phys. 134, 231101 (2011)

F. Lique, M. H. Alexander, G. Li, H.-J. Werner, S. A. Nizkorodov, W. W. Harper, and D. J. Nesbitt
Evidence for excited spin-orbit state reaction dynamics in F + H2: Theory and experiment
J. Chem. Phys. 128, 084313 (2008)

H.-J. Werner, M. Kallay, and J. Gauss
The barrier height of the F + H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations
J. Chem. Phys. 128, 034305 (2008)

G. Li, H.-J. Werner, F. Lique and M. H. Alexander
New ab initio potential energy surfaces for the F + H2 reaction
J. Chem. Phys. 127, 174302 (2007)

L. Che, Z. Ren, X. Wang, W. Dong, D. Dai, X. Wang, D. H. Zhang, X. Yang, L. Sheng, G. Li, H.-J. Werner, F. Lique and M. H. Alexander
Breakdown of the Born-Oppenheimer approximation in the F + o-D2 -> DF + D reaction
SCIENCE 317, 1061 (2007)

M. H. Alexander, D. E. Manolopoulos, and H.-J. Werner
An investigation of the F + H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom
J. Chem. Phys. 113, 11084 (2000)

M. H. Alexander, H.-J. Werner, and D. E. Manolopulos
Spin-Orbit Effects in the reaction of F(2P) with H2
J. Chem. Phys. 109, 5710 (1998)

B. Hartke and H.-J. Werner
Time-dependent quantum simulations of FH2- photelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species
Chem Phys. Lett. 280, 430 (1997)

F. J. Aoiz, L. Banares, B. Martinez-Haya, J. Castillo, D. E. Manolopoulos, K. Stark, and H.-J. Werner
Ab initio simulations of Molecular Beam Experiments for the F + H2 → HF + H Reaction
J. Phys. Chem. A 101, 6403 (1997)

F. J. Aoiz, L. Banares, V.J. Herrero, K. Stark, and H.-J. Werner
Reaction cross sections and rate constants for the F + H2(D2) → HF(DF)+H(D) reaction from quasiclassical trajectory calculations on an ab initio potential energy surfaces
Chem. Phys. Lett. 254, 341 (1996)

K. Stark and H.-J. Werner
An accurate multireference configuration interaction (MRCI) calculation of the potential energy surface for the F + H2 → HF + H reaction
J. Chem. Phys. 104, 6515 (1996)

J. F. Castillo, D. E. Manolopoulos, K. Stark, and H.-J. Werner
Quantum mechanical angular distributions for the F + H2 reaction
J. Chem. Phys. 104, 6531 (1996)

M. Baer, M. Faubel, B. Martinez-Haya, L. Y. Rusin, U. Tappe, J. P. Toennies, K. Stark, and H.-J. Werner
Integral and Differential State-to-State Cross-Sections for the Reactions F + D2(vi=0,ji) → DF(vf,jf) + D: A comparison between Three-Dimensional Quantum Mechanical and Experimental Results
J. Chem. Phys. 104, 2743 (1995)

F. J. Aoiz, L. Banares, V.J. Herrero, V. Saez Rabanos, K. Stark, and H.-J. Werner
The F + HF → DF(HF) + H(D) reaction revisited: Quasiclassical trajectory study on an ab initio potential energy surface and comparison with molecular beam experiments
J. Chem. Phys. 102, 9248 (1995)

F. J. Aoiz, L. Banares, V.J. Herrero, V. Saez Rabanos, K. Stark, and H.-J. Werner
Quasi-classical trajectory study of the F + D2 → DF + H reaction on a new ab initio potential energy Surface. Comparison with molecular beam experimental results
J. Phys. Chem. 98, 10665 (1994)

F. J. Aoiz, L. Banares, V.J. Herrero, V. Saez Rabanos, K. Stark, and H.-J. Werner
Classical dynamics of the F + H2 → HF + H reaction on a new ab initio potential energy surface. A direct comparison with experiment
Chem. Phys. Lett. 223, 215 (1994)

D. E. Manolopoulos, K. Stark, H.-J. Werner, D. W. Arnold, and D. M. Neumark
The transition state of the F + H2 reaction
Science 262, 1852 (1993)

P.J. Knowles, K. Stark, and H.-J. Werner
A full CI study of the energetics of the reaction F + H2 → HF + H
Chem. Phys. Lett. 185, 555 (1991)