Four-component relativistic calculations of electronic excitations in tris-(allyl)-iridium complex: Influence of spin-orbit coupling on the electronic structure and excitation spectrum
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2019.04.024
Abstract: Abstract Large-scale four-component relativistic calculations have been carried out for excited states of the tris-(allyl)-iridium complex, Ir(C3H5)3, using the relativistic polarization propagator method. The main focus was on providing insight into the lowest excited states… read more here.
Keywords: excited states; excitation; relativistic calculations; four component ... See more keywords
Comparative analysis of nonrelativistic and relativistic calculations of electric dipole moments and polarizabilities of heteronuclear alkali-metal dimers
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DOI: 10.1103/physreva.101.012511
Abstract: We analyze the molecular electric dipole moments (PDMs) and static electric dipole polarizabilities of heteronuclear alkali dimers in their ground states by employing coupled-cluster theory, both in the non-relativistic and four-component relativistic frameworks. The roles… read more here.
Keywords: electric dipole; dipole moments; polarizabilities heteronuclear; relativistic calculations ... See more keywords
Relativistic calculations of R(D(∗)), R(Ds(∗)), R(ηc) and R(J/ψ)
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DOI: 10.1142/s0217751x20500761
Abstract: Recently, the deviation of the ratios $R(D)$, $R(D^{*})$ and $R(J/\psi)$ have been found between experimental data and the Standard Model predictions, which may be the hint of New Physics. In this work, we calculate these… read more here.
Keywords: relativistic calculations; physics;