| Potential energy surface information | |
| System | C6H6O |
| ID | phoh_aprp |
| Number of bodies | 13 |
| Common name | PhOH(Coupled PESs) |
| Functional form | Anchor-Points Reactive Potential (APRP) (3x3 diabatic fit) |
| Interface | Section-2 |
| Number of electronic surfaces | 3 |
| Number of derivatives | 1 |
| References | "Full-Dimensional Potentials and State Couplings and Multidimensional Tunneling Calculations for the Photodissociation of Phenol," Ke R. Yang, Xuefei Xu, Jingjing Zheng, and Donald G. Truhlar, Chem. Sci. 5, 4661-4680 (2014). |
| Notes | Coupled 33-dimensional PESs for electronically nonadiabatic photodissociation of phenol to make phenoxyl radical and a hydrogen atom. This potential surface routine can be used to generate either (i) the diabatic matirx of order 3 with diabatic potentials on the diagonal and diabatic couplings as off-diagonal elements or (ii) the three lowest adiabatic potentials and the three nonadiabatic coupling vectors. |