The ground and first excited states of HoS studied by four-component relativistic KR-MCSCF and KRCI
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-2586-z
Abstract: The X 1 8.5 ground state and the W 1 7.5 first excited state of the HoS molecule are studied by the four-component Kramers-restricted multiconfiguration self-consistent field (KR-MCSCF) method, with an active space of (4 f… read more here.
Keywords: state; first excited; ground; four component ... See more keywords
The molecular structures and spectroscopic properties of the ground state and the first excited state of pVP
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.08.026
Abstract: Abstract P-vinylphenol (pVP) is a common building block of a large number of fluorescent protein chromophores. Theoretical investigation employed TD-DFT calculation has been carried out on pVP molecule to reveal the structural properties that influence… read more here.
Keywords: state; first excited; excited state; molecular structures ... See more keywords
Electronic spectrum of boron dichloride. theoretical study of vibronic levels of the ground and first excited states
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.129206
Abstract: Abstract As expected by the Walsh diagram of AB2 molecules, the electronic spectrum of BCl2 radical involves bent-linear transitions between the ground and first excited states that form the two degenerate components of the 2Π… read more here.
Keywords: first excited; ground; theoretical study; electronic spectrum ... See more keywords
Rashba effects on the first excited state of the bound polaron in a quantum pseudodot
Sign Up to like & getrecommendations! Published in 2019 at "Physica E: Low-dimensional Systems and Nanostructures"
DOI: 10.1016/j.physe.2019.02.013
Abstract: Abstract By using the Lee-Low-Pines unitary transformation and the Pekar type variational method, we studied Rashba effects on the first excited state of the bound polarons in a quantum pseudodot. In the paper, we have… read more here.
Keywords: excited state; first excited; rashba effects; polaron ... See more keywords
Substituent Effect in the First Excited Triplet State of Monosubstituted Benzenes
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c00712
Abstract: The structure of 30 monosubstituted benzenes in the first excited triplet T1 state was optimized with both unrestricted (U) and restricted open shell (RO) approximations combined with the ωB97XD/aug-cc-pVTZ basis method. The substituents exhibited diverse… read more here.
Keywords: state; first excited; substituent effect; excited triplet ... See more keywords
First-excited state g factors in the stable, even Ge and Se isotopes
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review C"
DOI: 10.1103/physrevc.100.044317
Abstract: Transient-field $g$-factor measurements in inverse kinematics were performed for the first-excited states of the stable, even isotopes of Ge and Se. The $g$ factors of $^{74}$Ge and $^{74}$Se were measured simultaneously using a cocktail beam,… read more here.
Keywords: excited state; stable even; first excited; factors stable ... See more keywords
Hyperspherical-coordinate approach to the spectra and decay widths of hybrid quarkonia
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review D"
DOI: 10.1103/physrevd.98.094027
Abstract: In this paper, we consider the possibility that Y(4260), Y(4360), $ \psi(4415) $ or X(4660) is the ground state or the first excited state of a hybrid charmonium and examine whether $ \Upsilon ( 10860)… read more here.
Keywords: state; first excited; gluon hybrid; gluon ... See more keywords