Λεπτομέρειες βιβλιογραφικής εγγραφής
| Τίτλος: |
Calculations of Mode-Specific Tunneling of Double-Hydrogen Transfer in Porphycene Agree with and Illuminate Experiment. |
| Συγγραφείς: |
Homayoon Z; Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States., Bowman JM; Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States., Evangelista FA; Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States. |
| Πηγή: |
The journal of physical chemistry letters [J Phys Chem Lett] 2014 Aug 07; Vol. 5 (15), pp. 2723-7. Date of Electronic Publication: 2014 Jul 28. |
| 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: |
We report a theoretical study of mode-specific tunneling splittings in double-hydrogen transfer in trans-porphycene. We use a novel, mode-specific "Qim path method", in which the reaction coordinate is the imaginary-frequency normal mode of the saddle point separating the equivalent minima. The model considers all 108 normal modes and uses no adjustable parameters. The method gives the ground vibrational-state tunneling splitting, as well the increase in the splitting upon excitation of certain modes, in good agreement with experiment. Interpretation of these results is also transparent with this method. In addition, predictions are made for mode excitations not investigated experimentally. Results for d1 and d2 isotopolgues are also in agreement with experiment. |
| Contributed Indexing: |
Keywords: d1, d2 isotopolgues; double-hydrogen transfer; mode-specific tunneling; porphycene; projection model |
| Entry Date(s): |
Date Created: 20150818 Date Completed: 20150819 Latest Revision: 20150817 |
| Update Code: |
20260130 |
| DOI: |
10.1021/jz501482v |
| PMID: |
26277970 |
| Βάση Δεδομένων: |
MEDLINE |