Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.3c00125
Abstract: The ability to tune excited-state energies is crucial to many areas of molecular design. In many cases, this is done based on the energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular… read more here.
Keywords: state; homo lumo; lumo transition; lowest excited ... See more keywords
Population of ground and lowest excited states of Sulfur via the dissociative recombination of SH+ in the diffuse interstellar medium
Sign Up to like & getrecommendations! Published in 2022 at "Monthly Notices of the Royal Astronomical Society"
DOI: 10.1093/mnras/stad1065
Abstract: Our previous study on dissociative recombination of ground state SH+ into 2Π states of SH is extended by taking into account the contribution of 4Π states recently explored by quantum chemistry methods. Multichannel quantum defect… read more here.
Keywords: recombination; excited states; dissociative recombination; ground lowest ... See more keywords
Lowest excited 2+ and 3- states in even-A N=82 and N=126 isotones from relativistic quasiparticle random-phase approximation
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DOI: 10.1103/physrevc.95.054309
Abstract: Excitation energy, reduced transition rates, and g factors of the lowest 2+ and 3− states of even-even N = 82 and N = 126 isotones are studied in relativistic QRPA formalism. These values are compared… read more here.
Keywords: even 126; states even; excited states; isotones relativistic ... See more keywords