Use of Mo/ller-Plesset Perturbation Theory in Molecular Calculations: Spectroscopic Constants of First Row Diatomic Molecules.

March 13, 2021

Journal Article

Use of Mo/ller-Plesset Perturbation Theory in Molecular Calculations: Spectroscopic Constants of First Row Diatomic Molecules.

Abstract

The convergence of Mo/ller–Plesset perturbation expansions (MP2–MP4/MP5) for the spectroscopic constants of a selected set of diatomic molecules (BH, CH, HF, N2, CO, and F2) has been investigated. It was found that the second-order perturbation contributions to the spectroscopic constants are strongly dependent on basis set, more so for HF and CO than for BH.

Published: March 13, 2021

Citation

Dunning T.H., and K.A. Peterson. 1998. Use of Mo/ller-Plesset Perturbation Theory in Molecular Calculations: Spectroscopic Constants of First Row Diatomic Molecules. Journal of Chemical Physics 108, no. 12:4761-4771. PNNL-SA-29506.