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icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN(−) Anion in the Gas Phase

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 ap...

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Detalles Bibliográficos
Autores principales: Xing, Wei, Sun, Jinfeng, Shi, Deheng, Zhu, Zunlue
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017747/
https://www.ncbi.nlm.nih.gov/pubmed/29361681
http://dx.doi.org/10.3390/molecules23010210
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author Xing, Wei
Sun, Jinfeng
Shi, Deheng
Zhu, Zunlue
author_facet Xing, Wei
Sun, Jinfeng
Shi, Deheng
Zhu, Zunlue
author_sort Xing, Wei
collection PubMed
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 X(1)Σ(+) (υ′′ = 0–23) and a(3)Σ(+) (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 parameters and vibrational levels were determined for all stable and metastable Λ-S and Ω states. The computed adiabatic electron affinity of SiN and the spectroscopic constants of SiN(−) (X(1)Σ(+)) are all in agreement with the available experimental data. The d(3)Σ(+), 2(5)Σ(+), 1(5)Δ, and 1(5)Σ(−) quasi-bound states caused by avoided crossings were found. Calculations of the transition dipole moment of a(3)Σ(+)(1) to X(1)Σ(+)(0+) are shown. Franck-Condon factors, Einstein coefficients, and radiative lifetimes of the transition from the a(3)Σ(+)(1) (υ′ = 0–2) to the X(1)Σ(+)(0+) state are evaluated.
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spelling pubmed-60177472018-11-13 icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN(−) Anion in the Gas Phase Xing, Wei Sun, Jinfeng Shi, Deheng Zhu, Zunlue Molecules Article 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 X(1)Σ(+) (υ′′ = 0–23) and a(3)Σ(+) (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 parameters and vibrational levels were determined for all stable and metastable Λ-S and Ω states. The computed adiabatic electron affinity of SiN and the spectroscopic constants of SiN(−) (X(1)Σ(+)) are all in agreement with the available experimental data. The d(3)Σ(+), 2(5)Σ(+), 1(5)Δ, and 1(5)Σ(−) quasi-bound states caused by avoided crossings were found. Calculations of the transition dipole moment of a(3)Σ(+)(1) to X(1)Σ(+)(0+) are shown. Franck-Condon factors, Einstein coefficients, and radiative lifetimes of the transition from the a(3)Σ(+)(1) (υ′ = 0–2) to the X(1)Σ(+)(0+) state are evaluated. MDPI 2018-01-20 /pmc/articles/PMC6017747/ /pubmed/29361681 http://dx.doi.org/10.3390/molecules23010210 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Xing, Wei
Sun, Jinfeng
Shi, Deheng
Zhu, Zunlue
icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN(−) Anion in the Gas Phase
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
title_full icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN(−) Anion in the Gas Phase
title_fullStr icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN(−) Anion in the Gas Phase
title_full_unstemmed icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN(−) Anion in the Gas Phase
title_short icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN(−) Anion in the Gas Phase
title_sort icmrci+q study of the spectroscopic properties of the 14 λ-s and 49 ω states of the sin(−) anion in the gas phase
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017747/
https://www.ncbi.nlm.nih.gov/pubmed/29361681
http://dx.doi.org/10.3390/molecules23010210
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