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Theoretical Dissociation Energies for Ionic Molecules

  • Conference paper
Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules

Abstract

Ab initio calculations at the self-consistent-field and singles plus doubles configuration-interaction level are used to determine accurate spectroscopic parameters (De, re, ωu) for most of the alkali and alkaline-earth fluorides, chlorides, oxides, sulfides, hydroxides and isocyanides. Numerical Hartree-Fock (NHF) calculations are performed on selected systems to ensure that the extended Slater basis sets employed for the diatomic systems are near the Hartree-Fock limit. Extended gaussian basis sets of at least triple-zeta plus double polarization quality are employed for the triatomic systems. By dissociating to the ionic limits, most of the differential correlation effects can be embedded in the accurate experimental electron affinities and ionization potentials. With this model, correlation effects are relatively small (0.0–0.3 eV), but invariably increase Do. The importance of correlating the electrons on both the anion and the metal is discussed.

The theoretical dissociation energies (Do) are critically compared with the literature to rule out disparate experimental values. The theoretical studies combined with the experimental literature allow us to recommend Do values that are accurate to 0.1 eV for all systems considered. The systematic treatment of many different systems reveal many trends. For example, the dissociation energies of the alkali and alkaline-earth hydroxides are observed to be less than the corresponding fluorides by just slightly less than the difference in electron affinities of F and OH. In general, there is a strong correlation between the dissociation energy (to ions) and r, because the bonding is predominantly electrostatic in origin.

Theoretical 2Π-2Σ+ energy separations are presented for the alkali oxides and sulfides. The ground states of all the alkali sulfides are shown to be X2Π. An extensive study of the 2Π-2Σ+ energy separation in KO reveals a 2Σ+ ground state at all levels of theory. The separation is shown to be sensitive to basis set quality, and in the NHF limit the 2Σ+ state is lower by about 250 cm-1. The separation is almost unaffected when the 16 valence electrons are correlated at the singles plus doubles level using an extended Slater basis.

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  1. NASA Ames Research Center, Moffet Field, California, 94035, USA

    Stephen R. Langhoff & Charles W. Bauschlicher Jr.

  2. Research Institute for Advanced Computer Science, NASA Ames Research Center, Moffet Field, California, 94035, USA

    Harry Partridge

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  1. Quantum Theory Project, University of Florida, USA

    Rodney J. Bartlett

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Langhoff, S.R., Bauschlicher, C.W., Partridge, H. (1985). Theoretical Dissociation Energies for Ionic Molecules. In: Bartlett, R.J. (eds) Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-5474-8_13

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  • DOI: https://doi.org/10.1007/978-94-009-5474-8_13

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