Search results for "Isotopic substitution"

showing 2 items of 2 documents

On the local mode behaviour of the XH2/XD2 and XD/XH fragments with respect to the deuterated species of the near local mode XH3(C3v ) molecule

2009

International audience; Effect of isotopic substitution in the near local mode, XH3(C3v), molecules is considered. On that basis it is shown that the spectroscopic properties of deuterated and/or di-deuterated isotopic species of the XH3(C3v) molecule with the value of interbond angle close to π/2 are analogous to the spectroscopic properties of its separate fragments: of a three-atomic local mode 'molecule' XH2/XD2 and of a diatomic XD/XH 'molecule'. The phosphine molecule is considered as an illustration.

isotopic substitution010304 chemical physics[ PHYS.QPHY ] Physics [physics]/Quantum Physics [quant-ph]ChemistryBiophysicsMode (statistics)local mode model010402 general chemistryCondensed Matter Physics01 natural sciencesDiatomic molecule0104 chemical sciencesCrystallographychemistry.chemical_compoundDeuterium[PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph]Computational chemistry0103 physical sciencesMoleculespectroscopic parametersPhysical and Theoretical ChemistryMolecular BiologyPhosphine
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Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment

2021

FSG acknowledges the CINECA award under the ISCRA initiative (HP10BJO47B) for the availability of high-performance computing resources and support.

Phase transitionisotopic substitutionMaterials sciencePhysics and Astronomy (miscellaneous)FerroelectricityCRYSTAL codeGeneral MathematicsIsotopic substitutionAb initioMathematicsofComputing_GENERAL02 engineering and technologyDielectric010402 general chemistry01 natural sciencesCondensed Matter::Materials SciencePhase (matter)Saddle pointComputer Science (miscellaneous)Vibrational mode symmetryQA1-939IR spectrumBasis setCondensed matter physicslithium niobateDFT-simulation:NATURAL SCIENCES::Physics [Research Subject Categories]Lithium niobate021001 nanoscience & nanotechnologyFerroelectricityferroelectricity0104 chemical sciencesHybrid functionalChemistry (miscellaneous)0210 nano-technologyMathematicsSymmetry
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