Search results for "hyperfine parameter"

showing 3 items of 3 documents

The rotational spectrum of 17O2 up to the THz region

2016

Abstract The investigation of the pure rotational spectrum of the 17O2 isotopic species of molecular oxygen has been extended with respect to previous investigations to the submillimeter-wave region, from 230 GHz up to 1.06 THz. The resulting spectroscopic parameters, which have an accuracy comparable to that of the constants obtained from an updated isotopic invariant fit involving data for three electronic states and six isotopologues [Yu et al. High resolution spectral analysis of oxygen. IV. Energy levels, partition sums, bandconstants, RKR potentials, Franck–Condon factors involving the X 3 Σ g − , a 1 Δ g , and b 1 Σ g + states. J Chem Phys 2014;141:174302/1–12], permit the prediction…

PhysicsQuantum-chemical calculationAtomic and Molecular Physics and OpticRadiation010304 chemical physicsTerahertz radiationRadiationRotational and hyperfine parameter010402 general chemistry01 natural sciencesAtomic and Molecular Physics and OpticsRotational spectrum0104 chemical sciences17O2 isotopologue0103 physical sciencesPartition (number theory)IsotopologueAtomic physicsInvariant (mathematics)Constant (mathematics)SpectroscopyHyperfine structureSpectroscopyJournal of Quantitative Spectroscopy and Radiative Transfer
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The hyperfine structure in the rotational spectra of D2(17)O and HD(17)O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

2015

Guided by theoretical predictions, the hyperfine structures of the rotational spectra of mono- and bideuterated-water containing (17)O have been experimentally investigated. To reach sub-Doppler resolution, required to resolve the hyperfine structure due to deuterium quadrupole coupling as well as to spin-rotation (SR) and dipolar spin-spin couplings, the Lamb-dip technique has been employed. The experimental investigation and in particular, the spectral analysis have been supported by high-level quantum-chemical computations employing coupled-cluster techniques and, for the first time, a complete experimental determination of the hyperfine parameters involved was possible. The experimental…

RotationGeneral Physics and AstronomyOxygen Isotopesquantum-chemical calculationParamagnetismrotational spectroscopyPhysics::Atomic PhysicsDeuterium OxidePhysical and Theoretical ChemistryHyperfine structureOxygen-17ChemistrySpectrum AnalysisWaterDeuterium17O NMR shieldinghyperfine parameterModels ChemicalDeuteriumElectromagnetic shieldingQuadrupoleQuantum TheoryDiamagnetismRotational spectroscopyAtomic physicsElectromagnetic PhenomenaLamb-dip technique
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Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry

2012

The Lamb-dip technique was employed to record the rotational spectra of two isotopic species of silyl chloride, namely (28)SiH3Cl and (29)SiH3Cl, in order to investigate their hyperfine structure. High-accuracy quantum-chemical computations were employed to predict the hyperfine parameters involved and to support the experimental investigation. Analysis of the experimental spectra led to an improvement in the accuracy of the known spectroscopic constants as well as allowed us to determine additional spectroscopic parameters for the first time. Furthermore, the equilibrium structure of silyl chloride was reinvestigated using both theoretical and experimental data. The best theoretical and se…

equilibrium structureSilylationChemistryBiophysicsquantum-chemical calculationsCondensed Matter PhysicsEquilibrium geometryChlorideSpectral linehyperfine parameterComputational chemistryRotational spectrummedicinePhysical and Theoretical ChemistryAtomic physicsMolecular BiologyHyperfine structuresilyl chloridemedicine.drugLamb-dip technique
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