Phosphoryl tribromide
| name | phosphoryl tribromide |
|---|---|
| formula | POBr3 |
| CAS number | 7789-59-5 |
Dielectric screening
Eigenvalues of the symmetrized irreducible polarizability for phosphoryl tribromide, POBr3, computed in WEST by iterative diagonalization.
Spectral function
The G0W0 HOMO spectral function of phosphoryl tribromide, POBr3, computed in WEST with full frequency integration.
Vertical ionization potential (G0W0)
| software | XC | basis set | core electrons | self-energy | QP eq. solver | VIP [eV] | ref. |
|---|---|---|---|---|---|---|---|
| WEST | PBE | PW | PSP-SR | FF-CD | Full | 10.55 | [1] |
| WEST | PBE | PW | PSP-FR | FF-CD | Full | 10.49 | [1] |
| WEST | PBE0 | PW | PSP-SR | FF-CD | Full | 11.01 | [1] |
| WEST | PBE0 | PW | PSP-FR | FF-CD | Full | 10.93 | [1] |
| EXP | 11.03 | [2] |
Legend
- EXP: Experimental value
- FF-CD: Full frequency integration with contour deformation
- Full: Full solution of the quasiparticle (QP) equation
- PSP-FR: Pseudopotentials with fully relativistic effects
- PSP-SR: Pseudopotentials with scalar relativistic effects
- PW: Plane waves
- XC: Exchange and correlation
References
- Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids, P. Scherpelz, M. Govoni, I. Hamada, and G. Galli, J. Chem. Theory Comput. 12, 3523 (2016).
- P.J. Linstrom and W.G. Mallard, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899.