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Publication Citation: Experimental Vibrational Zero-Point Energies: Diatomic Molecules

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Author(s): Karl K. Irikura;
Title: Experimental Vibrational Zero-Point Energies: Diatomic Molecules
Published: April 18, 2007
Abstract: Vibrational zero-point energies (ZPEs), as determined from published spectroscopic constants, are derived for 85 diatomic molecules. Standard uncertainties are also provided, including estimated contributions from bias as well as the statistical uncertainties propagated from those reported in the spectroscopy literature. This compilation will be helpful for validating theoretical procedures for predicting ZPEs, which is a necessary step in the ab initio prediction of molecular energetics.
Citation: Journal of Physical and Chemical Reference Data
Volume: 36
Issue: 2
Pages: pp. 389 - 397
Keywords: uncertainty,vibrational spectroscopy,vibrational zero-point energy
Research Areas: Chemistry