The Cl + H2 → HCl + H Reaction


Potential Fit

Potential Energy Surface for Cl + H2

Publications

X. Wang, W. Dong, C. Xiao, L. Che, Z. Ren, D. Dai, X. Wang, P. Casavecchia, X. Yang, B. Jiang, D. Xie, Z. Sun, S.-Y. Lee, D. H. Zhang, H.-J. Werner, and M. H. Alexander
The extent of non-Born-Oppenheimer coupling in the reaction of Cl(2P) with para-H2
SCIENCE 24, 573 (2008)

U. Manthe, G. Capecchi, and H.-J. Werner
The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl→H+HCl reaction
Phys. Chem. Chem. Phys. 6, 5026 (2004)

N. Balucani, D. Skouteris, G. Capozza, E. Segoloni, p. Casavecchia, M. H. Alexander, G. Capecchi, and H.-J. Werner
The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2) + H2: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled potential energy surfaces
Phys. Chem. Chem. Phys. 6, 5007 (2004)

S. Skouteris, A. Laganà, G. Capecchi, and H.-J. Werner
Rotational and alignment effects in a multisurface wavepacket calculation for the Cl + H2 reaction
Phys. Chem. Chem. Phys. 6, 5000 (2004)

G. Capecchi and H.-J. Werner
Ab initio calculations of coupled potential energy surfaces for the Cl(2P3/2,1/2) + H2 reaction
Phys. Chem. Chem. Phys. 6, 4975 (2004)

D. Skouteris, A. Laganà, G. Capecchi, H.-J. Werner
Rotational and alignment effects in a wave packet calculation for the Cl + H2 reaction
Int. J. Quant. Chem 99, 577 (2004)

D. Skouteris, A. Laganà, G. Capecchi, H.-J. Werner
Wave packet calculations for the Cl + H2 reaction
Int. J. Quant. Chem 96, 562 (2004)

M. H. Alexander, G. Capecchi, and H.-J. Werner
Details and consequences of the non-adiabatic coupling in the Cl(2P) + H2 reaction
Faraday Discuss. 127, 59 (2004)

N. Balucani, D. Skouteris, L. Cartechini, G. Capozza, E. Segoloni, P. Casavecchia, M. H. Alexander, G. Capecchi and H.-J. Werner
Differential cross sections from quantum calculations on coupled ab initio potential energy surfaces and scattering experiments for the reaction Cl (2P) + H2
Phys. Rev. Lett. 91, 013201 (2003)

M. H. Alexander, G. Capecchi and H.-J. Werner
Theoretical Study of the Validity of the Born-Oppenheimer Approximation in the Cl + H2 reaction
Science 296, 715 (2002)

F. J. Aoiz, L. Bañares, J. F. Castillo, M. Menéndez, D. Skouteris and H.-J. Werner
A quantum mechanical and quasi-classical trajectory study of the Cl + H2 reaction and its isotopic variants. Dependence of the integral cross sections on the collision energy and reagent rotation.
J. Chem. Phys. 115, 2074 (2001)

D. Skouteris, H.-J. Werner, F. J. Aoiz, L. Bañares, J. F. Castillo, M. Menéndez, N. Balucani, L. Cartechini and P. Casavecchia
Experimental and theoretical differential cross sections for the reactions Cl + H2/D2
J. Chem. Phys. 114, 10662 (2001)

W. Bian and H.-J. Werner
Global ab initio potential energy surfaces for the ClH2 reactive system
J. Chem. Phys. 112, 220 (2000)

U. Manthe, W. Bian and H.-J. Werner
Quantum mechanical calculation of the thermal rate constant for the H2+Cl → H+HCl reaction
Chem. Phys. Lett. 313, 647 (1999)

D. Skouteris D. E. Manolopoulos, W. Bian, H.-J. Werner, L.-H. Lai and K. Liu
The entrance valley of the Cl+HD reaction
Science 286, 1713 (1999)