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Issue 22, 2003
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The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration–rotation interaction constants

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Abstract

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: re(C–C) = 1.51453(38) Å, re(C–H) = 1.10071(26) Å, re(C[double bond, length as m-dash]O) = 1.20450(27) Å, αe(CCH) = 115.251(24)°, and αe(HCO) = 123.472(19)° in excellent agreement with theoretical predictions at the CCSD(T)/cc-pVQZ level of theory.

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Publication details

The article was received on 27 Aug 2003, accepted on 06 Oct 2003 and first published on 17 Oct 2003


Article type: Paper
DOI: 10.1039/B310331E
Citation: Phys. Chem. Chem. Phys., 2003,5, 5031-5037
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    The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration–rotation interaction constants

    R. W. Larsen, F. Pawłowski, F. Hegelund, P. Jørgensen, J. Gauss and B. Nelander, Phys. Chem. Chem. Phys., 2003, 5, 5031
    DOI: 10.1039/B310331E

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