Λεπτομέρειες βιβλιογραφικής εγγραφής
| Τίτλος: |
A global potential energy surface describing the N((2)D) + H2O reaction and a quasiclassical trajectory study of the reaction to NH + OH. |
| 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] 2014 Jan 23; Vol. 118 (3), pp. 545-53. Date of Electronic Publication: 2014 Jan 14. |
| 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 the N((2)D) + H2O reaction based on fitting roughly 312 000 UCCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. Quasiclassical trajectory calculations of the N((2)D) + H2O(D2O) reaction with focus on the NH(D) + OH(D) exit channel are performed. An analysis of the internal-state distributions shows that the NH(D) fragment has more internal energy, both rotational and vibrational than the OH(D) fragment, in good agreement with experiment. This difference is traced to nonstatistical dynamics. |
| Entry Date(s): |
Date Created: 20140101 Date Completed: 20140903 Latest Revision: 20140123 |
| Update Code: |
20260130 |
| DOI: |
10.1021/jp410935k |
| PMID: |
24377745 |
| Βάση Δεδομένων: |
MEDLINE |