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Molecules 2018, 23(1), 210; https://doi.org/10.3390/molecules23010210

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

1,2
,
1,3,* , 3
and
3
1
School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, China
2
College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
3
College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China
*
Author to whom correspondence should be addressed.
Received: 26 November 2017 / Revised: 23 December 2017 / Accepted: 16 January 2018 / Published: 20 January 2018
(This article belongs to the Section Physical Chemistry)
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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 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 (X1Σ+) are all in agreement with the available experimental data. The d3Σ+, 25Σ+, 15Δ, and 15Σ quasi-bound states caused by avoided crossings were found. Calculations of the transition dipole moment of a3Σ+1 to X1Σ+0+ are shown. Franck-Condon factors, Einstein coefficients, and radiative lifetimes of the transition from the a3Σ+1 (υ′ = 0–2) to the X1Σ+0+ state are evaluated. View Full-Text
Keywords: spectroscopic parameter; electron affinity; spin-orbit coupling effect; Franck-Condon factor; radiative lifetime spectroscopic parameter; electron affinity; spin-orbit coupling effect; Franck-Condon factor; radiative lifetime
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Xing, W.; Sun, J.; Shi, D.; Zhu, Z. icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN Anion in the Gas Phase. Molecules 2018, 23, 210.

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