Λεπτομέρειες βιβλιογραφικής εγγραφής
| Τίτλος: |
Quasiclassical Trajectory Calculations of the N((2)D) + H2O Reaction Elucidating the Formation Mechanism of HNO and HON Seen in Molecular Beam Experiments. |
| Συγγραφείς: |
Homayoon Z; †Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States., Bowman JM; †Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States., Balucani N; ‡Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123 Perugia, Italy., Casavecchia P; ‡Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123 Perugia, Italy. |
| Πηγή: |
The journal of physical chemistry letters [J Phys Chem Lett] 2014 Oct 16; Vol. 5 (20), pp. 3508-13. Date of Electronic Publication: 2014 Oct 01. |
| Τύπος έκδοσης: |
Journal Article |
| Γλώσσα: |
English |
| Στοιχεία περιοδικού: |
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7185 (Electronic) Linking ISSN: 19487185 NLM ISO Abbreviation: J Phys Chem Lett Subsets: PubMed not MEDLINE |
| Imprint Name(s): |
Original Publication: Washington, D.C. : American Chemical Society |
| Περίληψη: |
The N((2)D) + H2O is a reaction with competitive product channels, passing through several intermediates. Dynamics of this reaction had been investigated by two of the present authors at two collision energies, Ec, using the crossed molecular beams mass spectrometric method ( Faraday Discuss. 2001 , 119 , 27 - 49 ). The complicated mechanism of this reaction and puzzling results encouraged us to investigate the reaction in a joint experimental/theoretical study. Quasiclassical trajectory (QCT) calculations on an ab initio potential energy surface describing all channels of the title reaction are done with a focus on the N/H exchange channels. Interesting results of QCT calculations, in very good agreement with experimental data, reveal subtle details of the reaction dynamics of the title reaction to HNO/HON + H exit channels by disentangling the different routes to formation of the two possible HNO/HON isomers and therefore assisting in a critical manner the derivation of the reaction mechanism. Results of the present study show that the nonstatistical HNOH intermediate governs exit channels; therefore, the HON channel is as important as that of HNO. The study also confirms that the H2 + NO molecular channel is negligible even though the barrier to its formation is calculated to be well below the reactant asymptote. |
| Contributed Indexing: |
Keywords: N(2D) reactions; crossed molecular beams; isomers; nonstatistical dynamics; quasiclassical trajectories; reaction dynamics |
| Entry Date(s): |
Date Created: 20150818 Date Completed: 20150819 Latest Revision: 20150817 |
| Update Code: |
20260130 |
| DOI: |
10.1021/jz501757s |
| PMID: |
26278601 |
| Βάση Δεδομένων: |
MEDLINE |