State-to-state rotational transitions in H$_2$+H$_2$ collisions at low temperatures

Details State-to-state rotational transitions in H$_2$+H$_2$ collisions at low temperatures State-to-state rotational transitions in H$_2$+H$_2$ collisions at low temperatures

2006-07-18

arxiv.org/abs/physics/0607168v1

Physics

Atomic Physics

Accepted by J. Chem. Phys

Scientific paper

10.1063/1.2338319

We present quantum mechanical close-coupling calculations of collisions between two hydrogen molecules over a wide range of energies, extending from the ultracold limit to the super-thermal region. The two most recently published potential energy surfaces for the H$_2$-H$_2$ complex, the so-called DJ (Diep and Johnson, 2000) and BMKP (Boothroyd et al., 2002) surfaces, are quantitatively evaluated and compared through the investigation of rotational transitions in H$_2$+H$_2$ collisions within rigid rotor approximation. The BMKP surface is expected to be an improvement, approaching chemical accuracy, over all conformations of the potential energy surface compared to previous calculations of H$_2$-H$_2$ interaction. We found significant differences in rotational excitation/de-excitation cross sections computed on the two surfaces in collisions between two para-H$_2$ molecules. The discrepancy persists over a large range of energies from the ultracold regime to thermal energies and occurs for several low-lying initial rotational levels. Good agreement is found with experiment (Mat\'e et al., 2005) for the lowest rotational excitation process, but only with the use of the DJ potential. Rate coefficients computed with the BMKP potential are an order of magnitude smaller.

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