# Comparison of quasiclassical and quantum dynamics for resonance scattering in the Cl+HClâ†’ClH+Cl reaction

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We report rigorous quantum dynamics studies of the Cl+H[sub 2] reaction. The time-dependent wave packet calculations are performed on the semiempirical G3 and the new BW2 potential energy surfaces. Initial state-specific total reaction probabilities and cross sections are calculated and the...

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Quantum mechanical (QM) and quasi-classical trajectory (QCT) calculations have been performed for the Cl+H[sub 2], Cl+D[sub 2], Cl+HDâ†’ HCl(DCl)+D(H) reactions in order to determine integral cross sections as a function of collision energy and for different reagent rotational quantum...

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The cumulative reaction probability (CRP) (the Boltzmann average of which is the thermal rate constant) has been calculated for the reaction H2+OHH2O+H in its full (six) dimensionality for total angular momentum J=0. The calculation, which should be the (numerically) exact result for the assumed...

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Results from electronic structure studies and quantum scattering calculations are presented for the reaction of gas-phase H atoms with H atoms adsorbed onto a graphite surface to form H[sub 2](g). H can chemisorb on graphite directly over a carbon atom, with the carbon puckering out of the...

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In this work is presented a detailed quantum mechanical study of the Li+HF(v=0,j) â†’LiF(vâ€™,jâ€™)+H reaction in the low energy region 0.001â‰¤Etrâ‰¤0.15 eV. The theoretical-numerical treatment was carried out within the inelastic jz approximation coupled with negative...

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A recent puzzle in nonadiabatic quantum dynamics is that geometric phase (GP) effects are present in the state-to-state opacity functions of the hydrogen-exchange reaction, but cancel out in the state-to-state integral cross sections (ICSs). Here the authors explain this result by using topology...

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The quantum mechanical resonance states for the I+HI chemical reaction on the Manzâ€“RÃ¶melt LEPS (Londonâ€“Eryingâ€“Polanyiâ€“Sato) surface â€˜â€˜Aâ€™â€™ are calculated in three dimensions for the case of total angular momentum equal to zero. The problem...

- The reaction of CCl3 radicals and Cl atoms with hydrogen molecules. Xing, G.; Huang, X.; Bersohn, R.; Tsukiyama, K.; Katz, B. // Journal of Chemical Physics;2/22/1995, Vol. 102 Issue 8, p3169
A small amount of H atoms are observed as products of the reaction of Cl atoms generated by photodissociating Cl2 at 351 nm in the presence of H2. A much larger H atom concentration is detected when a mixture of H2 and CCl4 is photodissociated at 193 nm with an average kinetic energy of...

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We report fully-quantum, time-independent, scattering calculations for the spin-orbit quenching of Cl(2P1/2) by H2 molecules at low and moderate temperature. Our calculations take into account chemical reaction channels. Cross sections are calculated for total energies up to 5000 cm-1 which are...