Λεπτομέρειες βιβλιογραφικής εγγραφής
| Τίτλος: |
Quasiclassical trajectory study of CH3NO2 decomposition via roaming mediated isomerization using a global potential energy surface. |
| Συγγραφείς: |
Homayoon Z; Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University , Atlanta, Georgia 30322, United States., Bowman JM |
| Πηγή: |
The journal of physical chemistry. A [J Phys Chem A] 2013 Nov 21; Vol. 117 (46), pp. 11665-72. Date of Electronic Publication: 2013 Feb 01. |
| Τύπος έκδοσης: |
Journal Article |
| Γλώσσα: |
English |
| Στοιχεία περιοδικού: |
Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE |
| Imprint Name(s): |
Original Publication: Washington, D.C. : American Chemical Society, c1997- |
| Περίληψη: |
We report a global potential energy surface (PES) for CH3NO2 based on fitting roughly 114,000 density functional theory (UB3LYP/6-311+g(d,p)) electronic energies. The PES is a precise, permutationally invariant fit to these energies. Properties of the PES are described, as are some preliminary quasiclassical trajectory calculations. An isomerization-roaming pathway to the CH3ONO isomer and then to the CH3O + NO products is found. Although the pathway occurs at larger distances than a related loose saddle-point on the PES, the pathway supports the supposition of such a pathway based on locating a loose first-order saddle point and associated IRC, reported previously by Zhu and Lin [Zhu, R. S. and Lin, M. C. Chem. Phys. Lett. 2009, 478, 11]. |
| Entry Date(s): |
Date Created: 20130119 Date Completed: 20140710 Latest Revision: 20131122 |
| Update Code: |
20260130 |
| DOI: |
10.1021/jp312076z |
| PMID: |
23327612 |
| Βάση Δεδομένων: |
MEDLINE |