Quantum mechanical study of the 16O + 18O18O → 16O18O + 18O exchange reaction: Integral cross sections and rate constants

2018 ◽  
Vol 149 (21) ◽  
pp. 214304 ◽  
Author(s):  
P. Honvault ◽  
G. Guillon ◽  
R. Kochanov ◽  
V. Tyuterev
Keyword(s):  
Exchange Reaction ◽  
Cross Sections ◽  
Rate Constants ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

scholarly journals Quantum mechanical study of the high-temperature H+ + HD → D+ + H2 reaction for the primordial universe chemistry

2019 ◽  
Vol 488 (4) ◽  
pp. 4732-4739 ◽  
Author(s):  
Maxence Lepers ◽  
Grégoire Guillon ◽  
Pascal Honvault
Keyword(s):  
High Temperature ◽  
Cross Sections ◽  
Rotational Level ◽  
Rate Coefficients ◽  
Quantum Mechanical ◽  
Vibrational Quantum Number ◽  
Mechanical Study ◽  
Mechanical Formulation ◽  
Vibrational Levels ◽  
Quantum Mechanical Study

ABSTRACT We use the time-independent quantum-mechanical formulation of reactive collisions in order to investigate the state-to-state H+ + HD → D+ + H2 chemical reaction. We compute cross-sections for collision energies up to 1.8 eV and rate coefficients for temperatures up to 10 000 K. We consider HD in the lowest vibrational level v = 0 and rotational levels j = 0–6, and H2 in vibrational levels v′ = 0–3 and rotational levels j′ = 0–9. For temperatures below 4000 K, the rate coefficients strongly vary with the initial rotational level j, depending on whether the reaction is endothermic (j ≤ 2) or exothermic (j ≥ 3). The reaction is also found less and less probable as the final vibrational quantum number v′ increases. Our results illustrate the importance of studying state-to-state reactions, in the context of the chemistry of the primordial universe.

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