Name
Title | ||
|---|---|---|
Quantum chemical topology at the spin-orbit configuration interaction level: Application to astatine compounds. |
Abstract | ||
|---|---|---|
We report a methodology that allows the investigation of the consequences of the spin-orbit coupling by means of the QTAIM and ELF topological analyses performed on top of relativisticandmulticonfigurational wave functions. In practice, it relies on the "state-specific" natural orbitals (NOs; expressed in a Cartesian Gaussian-type orbital basis) and their occupation numbers (ONs) for the quantum state of interest, arising from a spin-orbit configuration interaction calculation. The ground states of astatine diatomic molecules (AtX with X = At-F) and trihalide anions (IAtI-,BrAtBr-, andIAtBr(-)) are studied, at exact two-component relativistic coupled cluster geometries, revealing unusual topological properties as well as a significant role of the spin-orbit coupling on these. In essence, the presented methodology can also be applied to the ground and/or excited states of any compound, with controlled validity up to including elements with active 5d, 6p, and/or 5f shells, and potential limitations starting with active 6d, 7p, and/or 6f shells bearing strong spin-orbit couplings. |
Year | DOI | Venue |
|---|---|---|
2020 | 10.1002/jcc.26373 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | DocType | Volume |
CASSCF,ELF,QTAIM,spin-orbit configuration interaction,topology | Journal | 41.0 |
Issue | ISSN | Citations |
23 | 0192-8651 | 0 |
PageRank | References | Authors |
0.34 | 0 | 7 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Cecilia Gomez Pech | 1 | 0 | 0.34 |
| Pi A B Haase | 2 | 0 | 0.34 |
| Dumitru-Claudiu Sergentu | 3 | 0 | 0.34 |
| Anastasia Borschevsky | 4 | 0 | 0.34 |
| Julien Pilmé | 5 | 0 | 1.35 |
| Nicolas Galland | 6 | 1 | 1.41 |
| Rémi Maurice | 7 | 1 | 1.07 |