Dunning, Thomas H., Jr. and Winter, Nicholas W. and McKoy, Vincent (1968) Formaldehyde Molecule in a Gaussian Basis. One-Electron Properties. Journal of Chemical Physics, 49 (9). pp. 4128-4140. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:DUNjcp68b
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Numerous one-electron properties of the formaldehyde molecule have been calculated using Hartree–Fock–Roothaan wavefunctions obtained from three different basis sets: an unoptimized minimum basis set of Slater orbitals, a (73/2) Gaussian basis set, and a (95/3) Gaussian basis set. Comparison of the calculated and experimental values is made whenever possible, the agreement in most cases being satisfactory. Use of the more flexible Gaussian wavefunctions results in significant improvements in many of the properties. Consideration of the atoms shows that no appreciable error arises from the use of Gaussian orbitals as expansion functions for the solution of the Hartree–Fock equations. Even though the best wavefunction is near the (sp) limit, some properties (such as the dipole moment and forces) are still inadequately described. Such a basis set is just not sufficient to describe the polarizations of the atoms caused by molecular formation. Inclusion of d orbitals in the basis set should substantially improve such properties.
|Additional Information:||© 1968 American Institute of Physics. Received 27 May 1968. The authors wish to thank Dr. M. Geller of the Jet Propulsion Laboratories for his help with the NYU Gaussian Properties Program and Dr. R.M. Pitzer and Mr. S. Aung for their help with the Caltech Slater Properties Program. We also wish to thank Dr. R.M. Pitzer, Dr. W.E. Palke, Dr. W.A. Goddard, Dr. S.I. Chan, and Mr. D.G. Truhler for numerous discussions related to the work presented in this paper. The cooperation of Dr. J.H. Letcher, Dr. J.R. Van Wazer, and Dr. M.L. Unland of Monsanto Company, St. Louis, Mo., was greatly appreciated. [T.H.D., Jr., was a] National Science Foundation Fellow, 1965-1968. [N.W.W. was a] National Science Foundation Trainee, 1965-1968. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 3690.|
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