THE EXCHANGE REACTION OF H AND H2.
UPPSALA UNIV (SWEDEN) QUANTUM CHEMISTRY GROUP
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The exchange reaction of a hydrogen atom and a hydrogen molecule is studies with a quantum mechanical model for systems under aligning forces. The consideration of the nuclear spins to describe the para-ortho conversion introduces a factor 34 in the coordinate dependent cross-sections. An analytical expression is obtained for the total cross-section sigma by using a piece-wise interaction potential and computational simplifications. Calculations of sigma as a function of the initial relative wavenumber k, for k or approx. 7.00 a.u. show a threshold for sigma followed by an oscillatory behaviour around a mean sigma-av 0.50 a.u. This function is shifted to larger k when increasing the potential strength and the initial molecular angular momentum, but only slightly in this last case. Sigma is noticeably changed when varying the range of the chemical interaction and the hard-core radius of the H3 potential. The mean value sigma-av increases when the hard-core radius grows, but seems fairly independent of the other parameters. Author
- Physical Chemistry
- Quantum Theory and Relativity