Ethylene Molecule in a Gaussian Basis. I. A Self-Consistent-Field Calculation
- 1 March 1965
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 42 (5) , 1726-1731
- https://doi.org/10.1063/1.1696184
Abstract
A series of nonempirical calculations are reported for the ethylene molecule, using the LCAO—SCF method with Gaussians as the basic expansion functions. Ground‐state calculations on the planar molecule at its experimental equilibrium position are reported for ten basis sets of different sizes. The pi orbitals are found to be relatively independent of the sigma orbitals, with excitation energies for the lowest 1Ag and 3B3u states giving fair agreement with experiment, the lowest 1B3u state being too high. Calculations on the twisted and stretched molecule using a small basis set give structural parameters in good agreement with experiment.Keywords
This publication has 21 references indexed in Scilit:
- Mechanized Molecular Calculations—The POLYATOM SystemReviews of Modern Physics, 1963
- The Scale Parameters in Non-empirical Molecular-orbital Calculations on - SystemsProceedings of the Physical Society, 1960
- The Structure of Ethylene from Infrared Spectra1Journal of the American Chemical Society, 1958
- Structure of EthyleneThe Journal of Chemical Physics, 1957
- High Temperature ChemistryAnnual Review of Physical Chemistry, 1956
- Tables of Atomic Wave Functions and Energies for Light ElementsPhysical Review B, 1956
- Some calculations on the ethylene moleculeProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1953
- The importance of π–σ interaction in ethyleneTransactions of the Faraday Society, 1953
- Polar structures in the theory of conjugated molecules I. Identification of the ethylene π-electron statesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1950
- Calculations of the Lower Excited Levels of BenzeneThe Journal of Chemical Physics, 1938