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- Title
icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN<sup>-</sup> Anion in the Gas Phase.
- Authors
Xing, Wei; Sun, Jinfeng; Shi, Deheng; Zhu, Zunlue
- 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 X¹ Σ+ (ν" = 0-23) and a³ Σ+ (ν' = 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- (X¹ Σ+) are all in agreement with the available experimental data. The D³ Σ+, 25Σ+, 15 Δ, and 15 Σ- quasi-bound states caused by avoided crossings were found. Calculations of the transition dipole moment of a³ Σ+1 to X¹ Σ+0+ are shown. Franck-Condon factors, Einstein coefficients, and radiative lifetimes of the transition from the a³ Σ+(ν' = 0-2) to the X¹ Σ+0+ state are evaluated.
- Subjects
SILICON nitride; SILICON compounds; ANION analysis; GAS phase reactions; MATERIALS science
- Publication
Molecules, 2018, Vol 23, Issue 1, p210
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules23010210