| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6661100 | The Journal of Chemical Thermodynamics | 2013 | 7 Pages |
Abstract
⺠We report a detailed and consistent picture of the energetics of molecules related to hydrogen-atom addition to naphthalene. ⺠We provide data relevant to naphthalene radical energetics, based on experimental results and on high-level calculations. ⺠A thermochemical network based on bond dissociation enthalpy values was used to check data consistency. ⺠The explicitly correlated CCSD(Tâ)-F12 method provides accurate thermochemical data.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Rui C. Santos, Filipe Agapito, Elsa M. Gonçalves, José A. Martinho Simões, Rui M. Borges dos Santos,