Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist gegebenenfalls nur via VPN oder Shibboleth (DFN-AAI) möglich. mehr Informationen...
State-to-state dynamics of reactions H + DH’(ν = 0,j = 0) → HH’(ν’,j’) + D/HD(ν’,j’) + H’ with time-dependent quantum wave packet method
Ist Teil von
Chinese physics B, 2021-07, Vol.30 (7), p.73102-227
Ort / Verlag
School of Science,Shandong Jiaotong University,Jinan 250357,China%School of Physics and Electronics,Shandong Normal University,Jinan 250358,China
Erscheinungsjahr
2021
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
State-to-state time-dependent quantum dynamics calculations have been carried out to study H + DH’ → HH’ + D/HD + H’ reactions on BKMP2 surface. The total integral cross sections of both reactions are in good agreement with earlier theoretical and experimental results, moreover the rotational state-resolved reaction cross sections of H + DH’ → HH’ + D at collision energy
E
C
= 0.5 eV are closer to the experimental values than the ones calculated by Chao
et al.
[
J. Chem. Phys.
117
8341 (2002)], which proves the higher precision of the quantum calculation in this work. In addition, the state-to-state dynamics of H + DH’ → HD’ + H reaction channel have been discussed in detail, and the differences of the micro-mechanism of the two reaction channels have been revealed and analyzed clearly.
Sprache
Englisch
Identifikatoren
ISSN: 1674-1056
eISSN: 2058-3834
DOI: 10.1088/1674-1056/abf559
Titel-ID: cdi_wanfang_journals_zgwl_e202107028
Format
–
Weiterführende Literatur
Empfehlungen zum selben Thema automatisch vorgeschlagen von bX