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Nonadiabatic Dynamics for Processes Involving Multiple Avoided Curve Crossings : Double Proton Transfer and Proton-coupled Electron Transfer Reactions
| Content Provider | Semantic Scholar |
|---|---|
| Author | Fang, Jian Yun Hammes-Schiffer, Sharon |
| Copyright Year | 1997 |
| Abstract | The extension of the surface hopping method “molecular dynamics with quantum transitions” (MDQT) to double proton transfer and proton-coupled electron transfer reactions is tested by comparison to fully quantum dynamical calculations for simple model systems. These model systems each include four potential energy surfaces and three or four avoided curve crossings. The agreement between the MDQT and fully quantum dynamical calculations provides validation for the application of MDQT to these biologically important processes. |
| Starting Page | 8933 |
| Ending Page | 8939 |
| Page Count | 7 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.475185 |
| Volume Number | 107 |
| Alternate Webpage(s) | http://research.chem.psu.edu/shsgroup/pdf_Art/JChemPhys1078933.pdf |
| Alternate Webpage(s) | https://doi.org/10.1063/1.475185 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
