{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["23(1)"],"submitter":["Xing W"],"pubmed_abstract":["This paper calculates the potential energy curves of the 14 Λ-S and 49 Ω states, which come from the first three dissociation channels of the SiN- anion. These calculations are conducted using the valence internally contracted multireference configuration interaction and the Davidson correction approach. Core-valence correlation and scalar relativistic corrections are taken into account. The potential energies are extrapolated to the complete basis set limit. The spin-orbit coupling is computed using the state interaction approach with the Breit-Pauli Hamiltonian. We found that the X¹Σ⁺ (υ'' = 0-23) and a³Σ⁺ (υ' = 0-2) states of SiN- are stable at the computed adiabatic electron affinity value of 23,262.27 cm-1 for SiN. Based on the calculated potential energy curves, the spectroscopic par"],"journal":["Molecules (Basel, Switzerland)"],"pagination":["E210"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6017747"],"repository":["biostudies-literature"],"pubmed_title":["icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN- Anion in the Gas Phase."],"pmcid":["PMC6017747"],"pubmed_authors":["Xing W","Zhu Z","Shi D","Sun J"],"additional_accession":[]},"is_claimable":false,"name":"icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN- Anion in the Gas Phase.","description":"This paper calculates the potential energy curves of the 14 Λ-S and 49 Ω states, which come from the first three dissociation channels of the SiN- anion. These calculations are conducted using the valence internally contracted multireference configuration interaction and the Davidson correction approach. Core-valence correlation and scalar relativistic corrections are taken into account. The potential energies are extrapolated to the complete basis set limit. The spin-orbit coupling is computed using the state interaction approach with the Breit-Pauli Hamiltonian. We found that the X¹Σ⁺ (υ'' = 0-23) and a³Σ⁺ (υ' = 0-2) states of SiN- are stable at the computed adiabatic electron affinity value of 23,262.27 cm-1 for SiN. Based on the calculated potential energy curves, the spectroscopic par","dates":{"release":"2018-01-01T00:00:00Z","publication":"2018 Jan","modification":"2025-04-18T15:22:18.753Z","creation":"2019-03-27T00:06:37Z"},"accession":"S-EPMC6017747","cross_references":{"pubmed":["29361681"],"doi":["10.3390/molecules23010210"]}}