A Theoretical study of the structure and inversion barrier of PLi3 |
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| Authors: | Dennis S Marynick |
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| Institution: | Department of Chemistry, University of Texas at Arlington, Arlington, Texas 76016, USA |
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| Abstract: | The structure and inversion barrier of PLi3 has been studied using ab initio SCF CI calculations. The inversion potential is very flat, showing a minimum at a bond angle of ≈ 102° and a barrier of ≈2.2 kcal/mole. The effects of basis set on the calculated barrier are discussed. |
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