Hydrogen atom mobility, kinetic isotope effects and tunneling on interstellar ices (Ih and ASW)
| Autor: | Gunnar Nyman, François Dulieu, Bethmini Senevirathne, Stefan Andersson |
|---|---|
| Přispěvatelé: | RedBridge AB [Kista, Sweden], LERMA Cergy (LERMA), Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique (LERMA (UMR_8112)), Sorbonne Université (SU)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Sorbonne Université (SU)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Cergy Pontoise (UCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL) |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Surface diffusion
[PHYS]Physics [physics] Hydrogen Binding energy chemistry.chemical_element Astronomy and Astrophysics Hydrogen atom 7. Clean energy 01 natural sciences Transition state theory chemistry Deuterium Space and Planetary Science 0103 physical sciences Kinetic isotope effect Physical and Theoretical Chemistry Atomic physics 010306 general physics [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph] 010303 astronomy & astrophysics Spectroscopy Quantum tunnelling ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Molecular Astrophysics Molecular Astrophysics, Elsevier, 2017, 6, pp.59-69. ⟨10.1016/j.molap.2017.01.005⟩ |
| ISSN: | 2405-6758 |
| DOI: | 10.1016/j.molap.2017.01.005⟩ |
| Popis: | Transitions of a single H atom between local minima on the surfaces of crystalline ice (I h ) and amorphous solid water (ASW) are studied theoretically in the temperature range 4–25 K. Binding energies, barrier heights, transition rate constants and the kinetic isotope effect (KIE) with and without tunneling are calculated. Harmonic transition state theory is used to obtain the transition rate constants and tunneling is treated with the Wigner tunneling correction, Eckart barrier correction and harmonic quantum transition state theory (HQTST). The classical binding energies are smaller on I h ( h ( h ( h is higher than for ASW for the same range of barrier heights. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect