Ab Initio Predictions for Very Small Ions
- 15 October 1969
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 51 (8) , 3343-3351
- https://doi.org/10.1063/1.1672518
Abstract
Approximate ab initio calculations are made on all polyatomic unipositive ions with fewer than six electrons. Predictions are made regarding the stability of such ions. For those which are stable, estimates are made of binding energies, geometries, vibration frequencies, and center of charge. The wavefunctions are valence‐bond configuration‐interaction functions built form Gaussian orbitals. All possible valence‐bond configurations within our chosen basis are used in order to eliminate a serious prejudice regarding geometry. BeH2+, LiHeH+, He3+, LiH3+, LiH2+, He2H+, HeH3+, H5+, HeH2+, H4+, and H3+ are found to be stable. (More accurate calculations on H4+ show that this ion is not stable relative to H3+ and H.) He2H2+, HeH4+, and H6+ are found to be unstable. Two stable isomers of BeH2+ are found: a stable triangular form and a metastable linear form. A semiclassical model is used to interpret and extrapolate our results.Keywords
This publication has 28 references indexed in Scilit:
- Ab Initio Studies of Small Molecules Using 1s Gaussian Basis Functions. III. LCGTO SCF MO Wavefunctions of the Three- and Four-Electron Systems He2+, He2, and Linear H3, H4+, H4The Journal of Chemical Physics, 1968
- A Floating spherical Gaussian orbital model of molecular structure. III. First-row atom hydridesThe Journal of Physical Chemistry, 1968
- Geometry and Binding Energy of He3+The Journal of Chemical Physics, 1968
- Ion-Molecule and Chemi-ionization Reactions in H2 by PhotoionizationThe Journal of Chemical Physics, 1968
- Wellenmechanische Untersuchungen an der Wasserstoffbrücke zwischen zwei BerylliumatomenInternational Journal of Quantum Chemistry, 1968
- Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. IX. Das System (Li2H)−International Journal of Quantum Chemistry, 1967
- Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. VIII. Das System (Li2H)+International Journal of Quantum Chemistry, 1967
- Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. VII. Das System (LiH2)−International Journal of Quantum Chemistry, 1967
- Configuration-Interaction Study of the Ground State of the H3+ MoleculeThe Journal of Chemical Physics, 1964
- Studies of the Interaction between Atoms and Stable Molecules. VI. The Interaction of a Be Atom with an H2 MoleculeThe Journal of Chemical Physics, 1956