Spin-generalized SCF wavefunctions for H2O, OH, and O

Steven L. Guberman; William A. Goddard

doi:10.1063/1.1674258

Spin-generalized SCF wavefunctions for H₂O, OH, and O

Steven L. Guberman
, William A. Goddard

California Institute of Technology

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1803-1814
Number of pages	12
Journal	Journal of Chemical Physics
Volume	53
Issue number	5
DOIs	https://doi.org/10.1063/1.1674258
Publication status	Published - 1 Jan 1970
Externally published	Yes

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title = "Spin-generalized SCF wavefunctions for H2O, OH, and O",

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.",

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N2 - 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.

AB - 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.

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Spin-generalized SCF wavefunctions for H₂O, OH, and O

Abstract

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