# Benchmark calculations of thermal reaction rates. I. Quantal scattering theory

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- State-selected chemical reaction dynamics at the S matrix level: Final-state specificities of near-threshold processes at low and high energies. Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W. // Journal of Chemical Physics;3/15/1992, Vol. 96 Issue 6, p4313
State-to-state reaction probabilities are found to be highly final-state specific at state-selected threshold energies for the reactions O+H2â†’OH+H and H+H2â†’H2+H. The study includes initial rotational states with quantum numbers 0â€“15, and the specificity is especially...

- Calculation of the cooperative friction coefficient in a dilute suspension of spheres. I. Two-body effects. Jones, Dumont M.; Muthukumar, M. // Journal of Chemical Physics;11/15/1988, Vol. 89 Issue 10, p6406
We apply diagrammatic techniques of quantum-mechanical angular momentum algebra to the efficient calculation of transport properties in a solution of spheres, based on the hydrodynamic scattering formalism of Muthukumar and Freed. The method is illustrated by computing the two-body correction to...

- Reply to Comment on: Accurate three-dimensional quantum scattering calculations for F+H2â†’HF+H. Zhang, John Z. H.; Miller, William H. // Journal of Chemical Physics;6/15/1989, Vol. 90 Issue 12, p7610
The fluorine + hydrogen reaction is studied quantum mechanically. The total reaction probability seems to be in good agreement with Yu et al. (ref. 1). Some of the calculations are repeated and found to agree well with other groups.(AIP)

- Quantum dynamics of the Li+HFâ†’H+LiF reaction at ultralow temperatures. Weck, P. F.; Balakrishnan, N. // Journal of Chemical Physics;4/15/2005, Vol. 122 Issue 15, p154309
Quantum-mechanical calculations are reported for the Li+HF(v=0,1,j=0)â†’H+LiF(vâ€²,jâ€²) bimolecular scattering process at low and ultralow temperatures. Calculations have been performed for zero total angular momentum using a recent high-accuracy potential-energy surface for the...

- Dynamics of the O(3P)+H2 reaction at low temperatures: Comparison of quasiclassical trajectory with quantum scattering calculations. Weck, P. F.; Balakrishnan, N.; Brandão, J.; Rosa, C.; Wang, W. // Journal of Chemical Physics;2/21/2006, Vol. 124 Issue 7, p074308
Quasiclassical trajectory and quantum-mechanical scattering calculations are reported for the O(Â³P)+H2(X Â¹Î£g + ; Ï…=1-3, j=0)â†’?OH(X Â²II)+H(Â²S) reaction at energies close to the reaction threshold. The dynamics of the reaction have been investigated for zero total angular...

- Quantum mechanical calculation of the rate constant for the reaction H+O2â†’OH+O. Leforestier, Claude; Miller, William H. // Journal of Chemical Physics;1/1/1994, Vol. 100 Issue 1, p733
Rigorous three-dimensional quantum mechanical calculations have been carried out for the cumulative reaction probability of the titled reaction for total angular momentum, J=0. Higher values of J are included approximately, and the resulting thermal rate constant agrees well with experimental...

- Product state resolved stereodynamics: Rotational polarization of OH([sup 2]Î ;Ï…[sup â€²],N[sup â€²],Î©,f ) scattered from the reaction, H+CO[sub 2]â†’OH+CO. Brouard, M.; Burak, I.; Hughes, D. W.; Hughes, D.W.; Kalogerakis, K. S.; Kalogerakis, K.S.; Simons, J. P.; Simons, J.P.; Stavros, V. // Journal of Chemical Physics;8/22/2000, Vol. 113 Issue 8
The quantum state resolved rotational angular momentum alignments of the OH products of the H+CO[sub 2] reaction have been determined for a range of states spanning those most populated by reaction at a collision energy of 2.5 eV. Surprisingly, for all quantum states studied, the angular...

- Prediction of the existence of the N2H- molecular anion. Lique, François; Halvick, Philippe; Stoecklin, Thierry; Hochlaf, Majdi // Journal of Chemical Physics;6/28/2012, Vol. 136 Issue 24, p244302
We predict the existence of the N2H- anion from first principle calculations. We present the three-dimensional potential energy surface and the bound states of the N2H-/D- van der Waals anion. The electronic calculations were performed using state-of-the-art ab initio methods and the nuclear...

- Two-Photon Bremsstrahlung Processes in Atoms: Polarization Effects and Analytic Results for Coulomb Potential. Krylovetskiı, A. A.; Manakov, N. L.; Marmo, S. I.; Starace, A. F. // Journal of Experimental & Theoretical Physics;Dec2002, Vol. 95 Issue 6, p1006
The partial wave analysis of two-photon freeâ€“free (bremsstrahlung) electron transition cross sections during scattering by a static potential U(r), as well as by an atom with a nonzero angular momentum, is carried out. The dipole interaction with radiation is taken into account in the...