Article ID Journal Published Year Pages File Type
5376127 Chemical Physics 2007 7 Pages PDF
Abstract
Accurate energy ab initio calculations have been performed for three lowest electronic states of He3+ using the internally contracted multireference configuration interaction (icMRCI) method and an augmented correlation-consistent basis set of atomic orbitals. A broad range of He3+ geometries has been considered and the calculated energies have been represented analytically. The present results are thoroughly checked in comparison with data available in the literature.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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