title: Accurate Ab Initio Calculation of Molecular Constants.
abstract: Molecular constants have been computed for the ground states2∏ of17OH and1Σ of107AgH+. The valence-bond method and advanced computational technique were used to perform all-electronab initiocalculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many-electron atomic determinants. Full configuration interaction (CI) with nonorthogonal basis leads to the accurate calculation of molecular constants such as dissociation energy, equilibrium bond distance, vibrational and rotational constants with an agreement to the experimental data within a few percent.
authors.affiliation: National Institute of Standards and Technology, Gaithersburg, MD 20899-0001.
authors.forename: S
authors.initials: S
authors.lastname: Kotochigova
authors.affiliation: Physics Department, St. Petersburg University, St. Petersburg, Russia , 198904.
authors.forename: I
authors.initials: I
authors.lastname: Tupitsyn
keywords: AgH+ molecule; OH molecule; diatomic molecule; dissociation energy; equilibrium bond distance; molecular constants; valence-bond method; vibrational and rotational constants