State-to-state rotational transitions in H2+H2 collisions at low temperatures.

摘要: We present quantum mechanical close-coupling calculations of collisions between two hydrogen molecules over a wide range energies, extending from the ultracold limit to superthermal region. The most recently published potential energy surfaces for H2–H2 complex, so-called Diep-Johnson (DJ) [J. Chem. Phys. 112, 4465 (2000); 113, 3480 (2000)] and Boothroyd-Martin-Keogh-Peterson (BMKP) 116, 666 (2002)] surfaces, are quantitatively evaluated compared through investigation rotational transitions in H2+H2 within rigid rotor approximation. BMKP surface is expected be an improvement, approaching chemical accuracy, all conformations previous interaction. found significant differences excitation/deexcitation cross sections computed on para-H2 molecules. discrepancy persists large energies ultrac...