4.7 Article

FAST LiH DESTRUCTION IN REACTION WITH H: QUANTUM CALCULATIONS AND ASTROPHYSICAL CONSEQUENCES

期刊

ASTROPHYSICAL JOURNAL
卷 699, 期 1, 页码 383-387

出版社

IOP PUBLISHING LTD
DOI: 10.1088/0004-637X/699/1/383

关键词

astrochemistry; early universe; ISM: molecules; methods: numerical; molecular processes; scattering

资金

  1. University of Rome Research Committee, of the CASPUR Supercomputing Consortium
  2. PRIN

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We present a quantum-mechanical study of the exothermic (7)LiH reaction with H. Accurate reactive probabilities and rate coefficients are obtained by solving the Schrodinger equation for the motion of the three nuclei on a single Born-Oppenheimer potential energy surface and using a coupled-channel hyperspherical coordinate method. Our new rates indeed confirm earlier, qualitative predictions and some previous theoretical calculations, as discussed in the main text. In the astrophysical domain, we find that the depletion process largely dominates for redshift (z) between 400 and 100, a range significant for early universe models. This new result from first-principle calculations leads us to definitively surmise that LiH should be already destroyed when the survival processes become important. Because of this very rapid depletion reaction, the fractional abundance of LiH is found to be drastically reduced, so that it should be very difficult to manage to observe it as an imprinted species in the cosmic background radiation. The present findings appear to settle the question of LiH observability in the early universe. We further report several state-to-state computed reaction rates in the same range of temperatures of interest for the present problem.

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