Irikura, K.
(2007),
Experimental Vibrational Zero-Point Energies: Diatomic Molecules, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
(Accessed July 27, 2025)
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Experimental Vibrational Zero-Point Energies: Diatomic Molecules
Published
Author(s)
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
J. Phys. & Chem. Ref. Data (JPCRD) -
Volume
36
Issue
2
NIST Pub Series
Pub Type
NIST Pubs
Keywords
uncertainty, vibrational spectroscopy, vibrational zero-point energy
Citation
Issues
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Created April 18, 2007, Updated November 14, 2018