Formaldehyde Molecule in a Gaussian Basis. A Self-Consistent Field Calculation
- 15 August 1968
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 49 (4) , 1871-1877
- https://doi.org/10.1063/1.1670319
Abstract
Accurate LCAO–MO–SCF calculations have been carried out for the formaldehyde molecule using (73/2) and (95/3) Gaussian basis sets. The energy parameters, molecular orbitals, dipole moments, and population analyses are reported. The results are compared to a previous calculation with a minimum Slater basis and to experiment.Keywords
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