Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects.
| Autor: | Pernpointner M; Theoretische Chemie , Universität Heidelberg , Im Neuenheimer Feld 229 , D-69120 Heidelberg , Germany., Visscher L; Theoretical Chemistry, Faculty of Science , Vrije Universiteit Amsterdam , De Boelelaan 1083 , NL-1081HV Amsterdam , Netherlands., Trofimov AB; Laboratory of Quantum Chemistry , Irkutsk State University , Karl Marx Street 1 , 664003 Irkutsk , Russia. |
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| Jazyk: | angličtina |
| Zdroj: | Journal of chemical theory and computation [J Chem Theory Comput] 2018 Mar 13; Vol. 14 (3), pp. 1510-1522. Date of Electronic Publication: 2018 Feb 05. |
| DOI: | 10.1021/acs.jctc.7b01056 |
| Abstrakt: | A complete implementation of the polarization propagator based on the Dirac-Coulomb Hamiltonian is presented and applied to excitation spectra of various systems. Hereby the effect of spin-orbit coupling on excitation energies and transition moments is investigated in detail. The individual perturbational contributions to the transition moments could now be separately analyzed for the first time and show the relevance of one- and two-particle terms. In some systems different contributions to the transition moments partially cancel each other and do not allow for simple predictions. For the outer valence spectrum of the H |
| Databáze: | MEDLINE |
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