Quantum calculations of H2-H2 collisions: from ultracold to thermal energies

Details Quantum calculations of H2-H2 collisions: from ultracold to thermal energies Quantum calculations of H2-H2 collisions: from ultracold to thermal energies

2008-12-19

arxiv.org/abs/0812.3866v1

J. Chem. Phys. 130, 114303 (2009)

Physics

Chemical Physics

10 pages, 10 figures

Scientific paper

10.1063/1.3081225

We present quantum dynamics of collisions between two para-H2 molecules from low (1 mK) to high collision energies (1 eV). The calculations are carried out using a quantum scattering code that solves the time-independent Schrodinger equation in its full dimensionality without any decoupling approximations. The six-dimensional potential energy surface for the H4 system developed by Boothroyd et al. [J. Chem. Phys. 116, 666 (2002)] is used in the calculations. Elastic, inelastic and state-to-state cross sections as well as rate coefficients from T = 1 K to 400 K obtained from our calculations are compared with available experimental and theoretical results. Overall, good agreement is obtained with previous studies.

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