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Issue 14, 2004
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Theoretical and experimental evaluation of the radial function for electric dipole moment of hydrogen iodide

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Abstract

From relativistic quantum-chemical calculations of the molecular electronic structure of hydrogen iodide HI in electronic state X 1Σ+ or 0+ using the Dirac–Coulomb coupled-cluster method with singles, doubles and non-iterative triples (DC-CCSD(T)), we have evaluated the electric dipole moment p at 17 values of internuclear distance R. On this basis we have calculated the pure vibrational expectation value in the vibrational ground state and matrix elements of p(R) for transitions from that ground state to the first seven vibrationally excited states within the electronic ground state. For comparison with these theoretical results, we have undertaken a re-analysis of all experimental data of intensities of vibration-rotational transitions in infrared spectra, combined with a value of the expectation value of p(R) in the ground state from the Stark effect, to generate a radial function for electric dipole moment. The agreement between calculated and experimental values of vibrational matrix elements of the electric dipole moment is satisfactory, resolving outstanding questions about experimental and computational accuracy in the literature. We predict matrix elements for intensities of vibration-rotational bands 6–0 and 7–0, not yet measured.

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Publication details

The article was received on 13 Feb 2004, accepted on 21 May 2004 and first published on 27 May 2004


Article type: Paper
DOI: 10.1039/B402158D
Citation: Phys. Chem. Chem. Phys., 2004,6, 3779-3785
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    Theoretical and experimental evaluation of the radial function for electric dipole moment of hydrogen iodide

    J. N. P. van Stralen, L. Visscher and J. F. Ogilvie, Phys. Chem. Chem. Phys., 2004, 6, 3779
    DOI: 10.1039/B402158D

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