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Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements.
Phys Chem Chem Phys
January 2025
Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, Stuttgart, 70569, Germany.
In this study, we report a comprehensive calculation of the static dipole polarizabilities of group 12 elements using the finite-field approach combined with the relativistic coupled-cluster method, including single, double, and perturbative triple excitations. Relativistic effects are systematically investigated, including scalar-relativistic, spin-orbit coupling (SOC), and fully relativistic Dirac-Coulomb contributions. The final recommended polarizability values are 37.
View Article and Find Full Text PDFElectronic states of the N2+ ion dissociating to the four lowest dissociation limits: Energies, transition dipole moments, and Einstein coefficients.
J Chem Phys
December 2024
Department of Physics, University of Central Florida, Orlando, Florida 32816, USA.
This study presents Born-Oppenheimer energies and transition dipole moments of the 36 lowest electronic states of the N2+ ion as a function of internuclear distance in the interval between 1.5 and 10 bohrs obtained in first-principles calculations. The electronic states are of the total electronic spin S = 1/2, 3/2, and 5/2, dissociating toward to the lowest four N(4S0) + N+(3P), N(2P0) + N+(3P), N(2D0) + N+(3P), and N(4S0) + N+(1D) dissociation limits.
View Article and Find Full Text PDFAuthor Correction: Circular dichroism of relativistically-moving chiral molecules.
Sci Rep
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Correction to "Anion Vacancies Regulating Endows MoSSe with Fast and Stable Potassium Ion Storage".
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Institute for Superconducting & Electronic Materials, School of Mechanical, Materials, Mechatronic, and Biomedical Engineering, University of Wollongong, Wollongong, New South Wales 2522, Australia.
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