Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Theoretical calculation of spectroscopy properties of selenium bromide cation
M Wan, G Wang, X Huang, D Huang, K Wei - RSC advances, 2022 - pubs.rsc.org
In this paper, the potential energy curves of 22 Λ–S states as well as 51 Ω states were
calculated using the internally contracted multiconfiguration interaction and Davidson …
calculated using the internally contracted multiconfiguration interaction and Davidson …
A theoretical exploration of new species on the 1 [H, Se, I] potential energy surface: Energetics, structures, IR spectra, and heats of formation
AR Belinassi, FR Ornellas - Computational and Theoretical Chemistry, 2017 - Elsevier
Abstract New molecular species HSeI, HISe, and SeI were investigated theoretically for the
first time at a high level of theory, CCSD (T). Computations were carried out with the series of …
first time at a high level of theory, CCSD (T). Computations were carried out with the series of …
Estudo teórico sistemático da estrutura eletrônica e espectroscopica de monohaletos de estrôncio SrX, X= F, Cl, Br, I e seus dicátions
GF Melo - 2021 - teses.usp.br
O objetivo principal deste trabalho foi a caracterização espectroscópica e da estrutura
eletrônica dos monohaletos de estrôncio neutros SrF, SrCl e SrI, e suas versões dicatiô …
eletrônica dos monohaletos de estrôncio neutros SrF, SrCl e SrI, e suas versões dicatiô …
[PDF][PDF] Estudo teórico sistemático da estrutura eletrônica e espectroscopica de monohaletos de estrôncio SrX, X= F, Cl, Br, I e seus dicátions
GF de Melo - 2021 - scholar.archive.org
(SrI). As diferenças de energia obtidas entre os estados 2P1/2 e 2P3/2 do halogênio, no
limite de dissociação, são 400, 1 para o flúor, 888 para o cloro e 7328 cm− 1 para o iodo …
limite de dissociação, são 400, 1 para o flúor, 888 para o cloro e 7328 cm− 1 para o iodo …