Experimental Vibrational Zero-Point Energies: Diatomic Molecules

Published

April 18, 2007

Author(s)

Karl K. Irikura

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

J. Phys. & Chem. Ref. Data (JPCRD)

Pub Type

NIST Pubs

Keywords

uncertainty, vibrational spectroscopy, vibrational zero-point energy

Citation

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 June 6, 2023)