Spin-Generalized SCF Wavefunctions for H2O, OH, and O

Creators: Guberman, Steven L.; Goddard, William A., III

Abstract

Wavefunctions from spin-generalized SCF calculations using the GF method, are reported for H2O, OH, and O. Three different basis sets are examined for each of these systems. The shapes and angles between the localized GF orbitals are described in some detail. It is shown that the resulting GF orbitals change in a chemically reasonable manner as we proceed from O to OH to H2O. The dipole and quadrupole moments, electric fields, field gradients, densities, and potentials are reported for the GF wavefunctions.

Additional Information

©1970 American Institute of Physics (Received 4 February 1970) We thank Professor R. M. Pitzer and Professor W. E. Palke for the use of their localization program (which was modified for thesse calculations) and for the use of their version of the Cambrdige (Harvard-MIT) Slater Integrals program. In addition, we thank Dr. T. H. Dunning and Dr. M. Geller for the use of the Geller Gaussian Integrals Program and Dr. R. M. Stevens for the use of the Nesbet-Stevens Diatomic Integrals Program. We thank W. J. Hunt and Dr. H. Basch for the use of the Hunt version of the Basch Polyatomic Integrals Program. Finally we thank C. Melius for help with calculation of the properties. Partially supported by Grants GP-6965 and GP-15423 from the National Science Foundation. Page charges supported by California Institute of Technology. [S.G. was a] Woodrow Wilson Fellow, 1967-1968; NDEA Fellow, 1969-1970. {W.A.G. III was an] Alfred P. Sloan Fellow. Arthur Amos Noyes Laboratory of Chemical Physics Contribiton No. 4012.

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