Accurate Ab Initio Calculation of Molecular Constants

Published

March 1, 1998

Author(s)

Svetlana A. Kotochigova, I Tupitsyn

Abstract

The valence bond method and advanced computational technique are used to perform all-electron ab initio calculations of the electronic structure of diatomic molecules. The basic idea behind the method is to expand the molecular wavefunction in terms of Hartzee-Fock orbitals of the composing atoms. Full Cl within this nonorthogonal basis leads to a high accuracy for the electronic structure calculation. The code generates molecular constants such as dissociation and ionization energies, electronic equilibrium bond distance, vibrational and rotational constants with an uncertainty of a few percent. This uncertainty is estimated from a comparison between our results with both experimental and other theoretical investigations for a number of monhydride molecules.

Citation

Journal of Research (NIST JRES) -

Volume

103 No. 2

NIST Pub Series

Journal of Research (NIST JRES)

Pub Type

NIST Pubs

Keywords

AgH+ molecule, diatomic molecule, dissociation energy, equilibrium bond distance, molecular constants, OH molecule, valence-bond method, vibrational and rotational constants

Citation

Kotochigova, S. and Tupitsyn, I. (1998), Accurate Ab Initio Calculation of Molecular Constants, Journal of Research (NIST JRES), National Institute of Standards and Technology, Gaithersburg, MD (Accessed May 10, 2025)