Laser-induced fluorescence spectroscopy of FeS in the visible region

Zhang, Shaohua; Jiang, Zhen; Zhang, Qun; Chen, Yang

doi:10.1016/j.jms.2009.03.004

Cited by 10 publications

(2 citation statements)

References 21 publications

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“…The ground state of FeS has been experimentally − determined to be 5 Δ 4 with the configuration of 1σ 2 2σ 2 1π 4 1δ 3 3σ 1 2π* 2 , while some theoretical − studies show that the ground state is 5 Σ + corresponding to the electronic configuration 1σ 2 2σ 2 1π 4 1δ 2 3σ 2 2π* 2 . At the CASSCF and CASPT2 levels of theory using the mod-CPO active space, which is the largest affordable active space for this system (see Table ), the 5 Σ + state is lower than 5 Δ 4 by 1.2 and 2.3 kcal/mol, respectively.…”

Section: Results and Discussionmentioning

confidence: 99%

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

2017

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We investigate the performance of multiconfiguration pair-density functional theory (MC-PDFT) and complete active space second-order perturbation theory for computing the bond dissociation energies of the diatomic molecules FeC, NiC, FeS, NiS, FeSe, and NiSe, for which accurate experimental data have become recently available [Matthew, D. J.; Tieu, E.; Morse, M. D. J. Chem. Phys. 2017, 146, 144310-144320]. We use three correlated participating orbital (CPO) schemes (nominal, moderate, and extended) to define the active spaces, and we consider both the complete active space (CAS) and the separated-pair (SP) schemes to specify the configurations included for a given active space. We found that the moderate SP-PDFT scheme with the tPBE on-top density functional has the smallest mean unsigned error (MUE) of the methods considered. This level of theory provides a balanced treatment of the static and dynamic correlation energies for the studied systems. This is encouraging because the method is low in cost even for much more complicated systems.

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Section: Results and Discussionmentioning

confidence: 99%

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

2017

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“…In the last decade, various kinds of spectroscopy techniques based on the low-loss optical cavities, including cavity ring down spectroscopy (CRDS), cavity enhanced absorption spectroscopy (CEAS), and integrated cavity output spectroscopy (ICOS), etc., have been successfully applied in analytical chemistry and physical chemistry [7]. And their detection sensitivity can almost compete with those background-free detection techniques such as laser-induced fluorescence spectroscopy (LIFS) [8] or resonance enhanced multiphoton ionization spectroscopy (REMPIS) [9].…”

Section: Introductionmentioning

confidence: 99%