Molecular Schrödinger Equation. VI. Results for H3 and Other Simple Systems
- 1 August 1967
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 47 (3) , 921-930
- https://doi.org/10.1063/1.1712057
Abstract
The results of calculations on the ground state of the H3 system are presented, and potential‐energy surfaces are constructed for the linear and isosceles triangular configurations. The path of minimum energy along these surfaces for the H+H2→H2+H reaction passes through a maximum 7.74 kcal above the reactants at a linear symmetric configuration with an H–H separation of 1.76 bohrs. Calculations on the ground states of He2+, He2++, the lowest 1Π state of equilateral triangular H3+, and a number of one‐electron states of H3++ and He2+++ are also summarized.Keywords
This publication has 16 references indexed in Scilit:
- Molecular Schrödinger Equation. V. A Correlated Polyelectronic WavefunctionThe Journal of Chemical Physics, 1967
- Energy Surface for the Linear H3 SystemThe Journal of Chemical Physics, 1965
- Configuration-Interaction Calculation of H3 and H2The Journal of Chemical Physics, 1965
- Potential Energy Surface for H3The Journal of Chemical Physics, 1964
- Dissociation Energy ofPhysical Review B, 1963
- The properties of the helium atom and the two-electron systemsAdvances in Physics, 1963
- Accurate Electronic Wave Functions for theMoleculeReviews of Modern Physics, 1960
- Open-Shell Ground-State Energy of the He2+ Molecule IonThe Journal of Chemical Physics, 1959
- The determination of dissociation energies by the birge-sponer extrapolationProceedings of the Physical Society, 1946
- I. Calculation of Energy of H3 MoleculeThe Journal of Chemical Physics, 1936