Potential-Energy Surfaces of CH3+ and CH3−
- 1 February 1969
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 50 (3), 1443-1448
- https://doi.org/10.1063/1.1671209
Abstract
The possibility of decribing accurate Hartree–Fock energy surfaces for CH3+ and CH3− is discussed. The effect of the inclusion of a d‐Gaussian‐type function (GTF) on the potential‐energy surface is studied using basis sets composed of 52 and 58 GTF.Keywords
This publication has 6 references indexed in Scilit:
- Nonempirical s.c.f. calculations on sulfur atom, hydrogen sulfide, and dihydrogen sulfoxideCanadian Journal of Chemistry, 1968
- Near-Molecular Hartree—Fock Wavefunction for CH3−The Journal of Chemical Physics, 1967
- Ab Initio Calculations of the Barriers to Internal Rotation of CH3CH3, CH3NH2, CH3OH, N2H4, H2O2, and NH2OHThe Journal of Chemical Physics, 1967
- Near-Molecular Hartree—Fock Wavefunction for CH3+The Journal of Chemical Physics, 1967
- The investigation of double-minimum potentials in moleculesJournal of Molecular Spectroscopy, 1966
- Gaussian-Type Functions for Polyatomic Systems. IThe Journal of Chemical Physics, 1965