Theory of the ionization of ethane
- 1 January 1971
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 22 (6) , 1081-1088
- https://doi.org/10.1080/00268977100103391
Abstract
Ab initio molecular orbital studies on C2H6 + support an assignment of 2 A 1g (D 3d point group symmetry) for the ground state of this cation. This differs from the prediction of Koopmans' theorem which suggests a 2 Eg state for vertical ionization. Approximate force constants and vibrational frequencies are calculated for the ethane cation in the 2 A 1g state and are found to be consistent with the vibrational progression observed in the experimental photoelectron spectrum.Keywords
This publication has 18 references indexed in Scilit:
- Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cationsJournal of the American Chemical Society, 1971
- Distortional effects on the ethane internal rotation barrier and rotation barriers in borazane and methylsilaneChemical Physics Letters, 1969
- The electronic structures of methane, ethane, ethylene and formaldehyde studied by high-resolution molecular photoelectron spectroscopyInternational Journal of Mass Spectrometry and Ion Physics, 1968
- Calculation of the Barrier to Internal Rotation in Ethane with Improved Exponential WavefunctionsThe Journal of Chemical Physics, 1967
- Origin of Rotational Barriers. I. Many-Electron Molecular Orbital Wavefunctions for Ethane, Methyl Alcohol, and Hydrogen PeroxideThe Journal of Chemical Physics, 1967
- Theoretical Analysis of the Effects of Hydrogenation in Hydrocarbons: Accurate SCF MO Wavefunctions for C2H2, C2H4, and C2H6The Journal of Chemical Physics, 1967
- Barrier to Internal Rotation in EthaneThe Journal of Chemical Physics, 1966
- Molecular SCF Calculations on CH4, C2H2, C2H4, C2H6, BH3, B2H6, NH3, and HCNJournal of the American Chemical Society, 1966
- Electronic Structures of Polyatomic Molecules. IX. Methane, Ethane, Ethylene, AcetyleneThe Journal of Chemical Physics, 1935
- Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines AtomsPhysica, 1934