The influence of polarization functions on the directional

Compton profiles of water

W. John Janis Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida, 32611, U.S.A.; Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida, 32611, U.S.A.; Department of Chemistry, Queen's University, Kingston, Ontario, Canada, K7L 3N6

Per Kaijser Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida, 32611, U.S.A.; Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida, 32611, U.S.A.; Department of Chemistry, Queen's University, Kingston, Ontario, Canada, K7L 3N6

John R. Sabin Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida, 32611, U.S.A.; Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida, 32611, U.S.A.; Department of Chemistry, Queen's University, Kingston, Ontario, Canada, K7L 3N6

Vedene H. Smith Jr. Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida, 32611, U.S.A.; Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida, 32611, U.S.A.; Department of Chemistry, Queen's University, Kingston, Ontario, Canada, K7L 3N6

Abstract

The role of polarization functions (d-type orbitals on oxygen and p-type on hydrogen) in the calculation of directional Compton profiles was investigated by using three specially constructed sets of ab initio wavefunctions for the water molecule. Different contractions of the same primitive basis as well as selective deletions of the polarization functions were made in constructing these wavefunctions. The directional Compton profiles were found to change by less than 1·3 per cent when wavefunctions were improved by adding polarization functions which led to 0·05 per cent improvement in energy.

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Compton profiles of water

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The influence of polarization functions on the directional

Compton profiles of water

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