A High Resolution Study of the Shock Excited Spectrum of Yttrium Oxide

Shin, J. B.; Nicholls, R. W.

doi:10.1080/00387017708065029

Cited by 10 publications

(3 citation statements)

References 6 publications

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“…A considerable number of experimental studies have been performed probing the A 2 Π -X 2 Σ + , 10,11,13,19? -34 B 2 Σ + -X 2 Σ + , 19,21,29,[35][36][37] A 2 ∆ -X 2 Σ + , 16,38,39 and D 2 Σ + -X 2 Σ + 37 bands of YO, as well as its microwave rotational spectrum [40][41][42] and its hyperfine structure. 26,41,[43][44][45][46][47] Chemiluminescence spectra of YO have also been investigated.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopy of YO from first principles

Смирнов

Solomonik

Yurchenko

et al. 2019

Phys. Chem. Chem. Phys.

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We report an ab initio study on the spectroscopy of the open-shell diatomic molecule yttrium oxide, YO. The study considers the six lowest doublet states, X 2 Σ + , A 2 ∆, A 2 Π, B 2 Σ + , C 2 Π, D 2 Σ + , and a few higher-lying quartet states using high levels of electronic structure theory and accurate nuclear motion calculations. The coupled cluster singles, doubles, and perturbative triples, CCSD(T), and multireference configuration interaction (MRCI) methods are employed in conjunction with a relativistic pseudopotential on the yttrium atom and a series of correlation-consistent basis sets ranging in size from triple-ζ to quintuple-ζ quality. Core-valence correlation effects are taken into account and complete basis set limit extrapolation is performed for CCSD(T). Spin-orbit coupling is included through the use of both MRCI state-interaction with spinorbit (SI-SO) approach and four-component relativistic equationof-motion CCSD calculations. Using the ab initio data for bond lengths ranging from 1.0 to 2.5 Å, we compute 6 potential energy, 12 spin-orbit, 8 electronic angular momentum, 6 electric dipole moment and 12 transition dipole moment (4 parallel and 8 perpendicular) curves which provide a complete description of the spectroscopy of the system of six lowest doublet states. The DUO nuclear motion program is used to solve the coupled nuclear motion Schrödinger equation for these six electronic states. The spectra of 89 Y 16 O simulated for different temperatures are compared with several available high resolution experimental studies; good agreement is found once minor adjustments are made to the electronic excitation energies.

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Section: Introductionmentioning

confidence: 99%

Spectroscopy of YO from first principles

Смирнов

Solomonik

Yurchenko

et al. 2019

Phys. Chem. Chem. Phys.

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“…A programme of high resolution shock tube spectroscopy and radiometry continues to provide transition probability data on C 2 (213), ScO (214), TiO, WO and ZrO. The same equipment provides high resolution spectra for band analyses of YO (215), WO and ZrO. High resolution photoelectric studies of CN have been interpreted by the method of synthetic spectra to provide transition probability data for the Violet (216) and Red Systems.…”

Section: F From the Centre For Research In Experimental Space Sciencmentioning

confidence: 99%

14. Fundamental Spectroscopic Data

Trefftz¹,

Baird²,

Wiese³

et al. 1979

Trans. Int. Astron. Union

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The title of our Commission was last changed in 1964 from “Commission des Etalons de Longueur d’Onde et des Tables de Spectres” to the present title recognizing the broader scope of the Commission. This was initiated by new observing techniques and refined theoretical models. In 1966 it was decided to add two more objects to the work of the Commission: Broadening of spectral lines and collision cross sections. The present structure of the Commission dates back to 1970. Since then the work of the Commission is not well described by the name “Fundamental Spectroscopic Data”. This is a hindrance in the recruitment of new members, especially those who represent new fields of interest. But the answers to an enquiry about change of name were so divergent within our Commission that so far no action was taken.

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“…The degeneracy g has a value of one for vibra-tional analysis. Franck-Condon factors can be obtained either experi mentally or by calculations, assuming energy functions (80).…”

Section: Spatial and Temporal Coherencesmentioning

confidence: 99%

Spatial characterization of pulsed and continuous atom sources

Huie

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A High Resolution Study of the Shock Excited Spectrum of Yttrium Oxide

Cited by 10 publications

References 6 publications

Spectroscopy of YO from first principles

Spectroscopy of YO from first principles

14. Fundamental Spectroscopic Data

Spatial characterization of pulsed and continuous atom sources

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