A configuration interaction study of phosphine using bonded functions |
| |
| Authors: | James M Scott Dr Brian T Sutcliffe |
| |
| Institution: | (1) Department of Chemistry, University of York, YO1 5DD Heslington, York, England;(2) Present address: Computing Laboratory, University of Newcastle upon Tyne, England |
| |
| 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. |
| |
| Keywords: | Phosphine Cl study of  " target="_blank">gif" alt="sim" align="MIDDLE" BORDER="0"> |
| 本文献已被 SpringerLink 等数据库收录！ |
