0000000000263223

AUTHOR

Bengt Nelander

showing 2 related works from this author

Abstracts of the 6th FECS Conference 1998 Lectures.

1998

International audience

[SDU.OCEAN]Sciences of the Universe [physics]/Ocean Atmosphere010504 meteorology & atmospheric sciencesHealth Toxicology and MutagenesisMEDLINE[CHIM.CATA]Chemical Sciences/CatalysisGeneral Medicine010501 environmental sciences01 natural sciencesPollutionEngineering physics[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Environmental ChemistryEnvironmental scienceEngineering ethics[PHYS.COND]Physics [physics]/Condensed Matter [cond-mat]ComputingMilieux_MISCELLANEOUS0105 earth and related environmental sciencesEnvironmental science and pollution research international
researchProduct

The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration–rotation interaction constants

2003

A total of six high-resolution FT-IR spectra for trans-glyoxal-d2, trans-glyoxal-d1 and trans-glyoxal-13C2 were recorded with a resolution ranging from 0.003 to 0.004 cm−1. By means of a simultaneous ground state combination difference analysis for each of these isotopologues using the Watson Hamiltonian in A-reduction and Ir-representation the ground state rotational constants are obtained. An empirical equilibrium structure is determined for trans-glyoxal using these experimental ground state rotational constants and vibration–rotation interaction constants calculated at the CCSD(T)/cc-pVTZ level of theory. The least-squares fit yields the following structural parameters for trans-glyoxal…

ChemistryGeneral Physics and AstronomyInfrared spectroscopyThermodynamicsSpectral linesymbols.namesakeComputational chemistryKinetic isotope effectsymbolsMoleculeIsotopologueRotational spectroscopyPhysical and Theoretical ChemistryHamiltonian (quantum mechanics)Ground statePhys. Chem. Chem. Phys.
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