Search results for "equilibrium structure"

showing 3 items of 3 documents

Unveiling the Sulfur–Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond

2018

open 12 si MIUR “PRIN 2015” funds (Grant Number 2015F59J3R) By combining rotational spectroscopy in supersonic expansion with the capability of state-of-the-art quantum-chemical computations in accurately determining structural and energetic properties, the genuine nature of a sulfur–sulfur chalcogen bond between dimethyl sulfide and sulfur dioxide has been unveiled in a gas-jet environment free from collision, solvent and matrix perturbations. A SAPT analysis pointed out that electrostatic S⋅⋅⋅S interactions play the dominant role in determining the stability of the complex, largely overcoming dispersion and C−H⋅⋅⋅O hydrogen-bond contributions. Indeed, in agreement with the analysis of the…

Materials sciencechemistry.chemical_element02 engineering and technologybond analysi010402 general chemistry01 natural sciencesQuantum chemistryCatalysisCatalysibond analysisquantum chemistrysymbols.namesakeChalcogenrotational spectroscopyVan der Waals radiusPhysics::Chemical PhysicsAstrophysics::Galaxy Astrophysicsbond analysis; energy and charge decomposition models; quantum chemistry; rotational spectroscopy; semi-experimental equilibrium structure; Catalysis; Chemistry (all)energy and charge decomposition model010405 organic chemistryIntermolecular forceChemistry (all)General MedicineGeneral Chemistryenergy and charge decomposition modelssemi-experimental equilibrium structure021001 nanoscience & nanotechnologySulfur0104 chemical scienceschemistryChemical physicssymbolsRotational spectroscopy0210 nano-technologyDispersion (chemistry)Natural bond orbital
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Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure.

2011

Silicon oxysulfide, OSiS, and seven of its minor isotopic species have been characterized for the first time in the gas phase at high spectral resolution by means of Fourier transform microwave spectroscopy. The equilibrium structure of OSiS has been determined from the experimental data using calculated vibration-rotation interaction constants. The structural parameters (rO-Si = 1.5064 A and rSi-S = 1.9133 A) are in very good agreement with values from high-level quantum chemical calculations using coupled-cluster techniques together with sophisticated additivity and extrapolation schemes. The bond distances in OSiS are very short in comparison with those in SiO and SiS. This unexpected fi…

PhysicsOSiSequilibrium structureSiliconrotational spectrumTriatomic moleculeExtrapolationchemistry.chemical_elementMolecular physicsPartial chargesymbols.namesakeFourier transformchemistryAdditive functionsymbolsPhysical chemistryGeneral Materials ScienceRotational spectroscopyPhysical and Theoretical ChemistrySpectral resolutionquantum chemical calculationComputer Science::Cryptography and SecurityThe journal of physical chemistry letters
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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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