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- W2017825029 abstract "The optical spectrum of diatomic IrSi has been investigated for the first time, with transitions observed in the range from 17 178 to 23 858 cm−1 (582–419 nm). A rich spectrum has been recorded, consisting of 14 electronic band systems and a number of unclassified bands. Thirty-one bands have been investigated with rotational resolution, allowing the ground state to be identified as X2Δ5/2 arising from the 1σ21π42σ21δ33σ2 configuration. The ground X2Δ5/2 state is characterized by ΔG1/2 = 533 cm−1 and r0 = 2.0899(1) Å for the more abundant isotopic form, 193Ir28Si (57.8%). The measured excited electronic states have equilibrium bond lengths ranging from 2.17 to 2.25 Å and vibrational frequencies ranging from 365 to 452 cm−1. Ab initio calculations were also carried out on the molecule using the complete active space self-consistent field and multistate complete active space second-order perturbation theory methods, with relativistic and spin-orbit effects included through the restricted active space state-interaction with spin-orbit coupling method. The calculated ground state agrees with experiment, and a large number of excited states lying within 20 000 cm−1 of the ground state are reported." @default.
- W2017825029 created "2016-06-24" @default.
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- W2017825029 date "2013-04-18" @default.
- W2017825029 modified "2023-09-27" @default.
- W2017825029 title "Electronic spectroscopy and electronic structure of diatomic IrSi" @default.
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- W2017825029 doi "https://doi.org/10.1063/1.4801328" @default.
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