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Unphysical behaviour of the Hinde potential energy surface: Implications for the calculation of dissociation rate coefficients of H2 + H2
Digital Document
Description / Synopsis |
Description / Synopsis
Molecular hydrogen is the dominant molecular species present in the interstellar medium and has an important role in the cooling of shocks that are associated with star formation. The two mechanisms of cooling are collisional excitation followed by quadrupole emission and collisional dissociation. Modelling the role of dissociation in this cooling needs detailed information on the state specific dissociation rate coefficients. The initial goal of this research was to compare the trajectory outcomes on the Hinde potential energy surface (PES) with those on the BMKP2 PES to assess whether it is required to do extensive and more expensive calculations to determine state specific rate coefficients for dissociation of H2 + H2 to supersede those previously determined with the BMKP2 surface. A phenomenon of double dissociation was unexpectedly identified within the Hinde PES, despite the absence of sufficient energy for such an occurrence. These results prompted a comprehensive analysis of the Hinde PES, which in turn involved an exploration of the regions that exhibit unphysical behavior. This detailed examination unveiled problematic aspects of the potential energy surface. As a result of this, it has been determined that the Hinde PES is unsuitable for calculating dissociation rate coefficients for H2 + H2. |
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Persons |
Persons
Author (aut): Afzal, Abid
Thesis advisor (ths): Mandy, Margot
Degree committee member (dgc): Wan, Andy
Degree committee member (dgc): Hartley, Ian
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DOI
https://doi.org/10.24124/2024/59486
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Degree granting institution (dgg): University of Northern British Columbia
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1 online resource (ix, 63 pages)
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Physical Description Note
PUBLISHED
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English
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Unphysical behaviour of the Hinde potential energy surface: Implications for the calculation of dissociation rate coefficients of H2 + H2
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application/pdf
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6804009
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