Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Accurate Ab Initio Calculation of Molecular Constants

Published

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

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 October 4, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created March 1, 1998, Updated February 17, 2017