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A configuration interaction study of phosphine using bonded functions

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Abstract

A computational study is made of the effect of basis set upon the energy, properties and inversion barrier of the phosphine molecule. The calculations are performed at both the SCF and CI level. The flexibility of the double zeta basis is discussed in the light of the results.

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Author notes

  1. James M. Scott

    Present address: Computing Laboratory, University of Newcastle upon Tyne, England

Authors and Affiliations

  1. Department of Chemistry, University of York, YO1 5DD, Heslington, York, England

    James M. Scott &  Brian T. Sutcliffe

Authors
  1. James M. Scott
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  2. Brian T. Sutcliffe
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Scott, J.M., Sutcliffe, B.T. A configuration interaction study of phosphine using bonded functions. Theoret. Chim. Acta 41, 141–148 (1976). https://doi.org/10.1007/BF01178074

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  • DOI: https://doi.org/10.1007/BF01178074

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