Ab initio restricted Hartree—Fock and configuration interaction calculations for Li3 |
| |
Authors: | D.W. Davies Guillermo Del Conde |
| |
Affiliation: | Department of Chemistry, University of Birmingham, Birmingham B15 2TT, England |
| |
Abstract: | Calculations of the energies for various geometries of Li3, involving linear and perpendicular approaches of a Li atom to a Li2 molecule, are described. The basis set was of double zeta plus polarization contracted gaussian orbitals, and both a single configuration restricted Hartree—Fock function, and a five configuration function were used. The perpendicular approach was found to give the lowest energy, and the most stable form of Li3 is estimated to be about 10 kcal/mole lower in energy than Li + Li2. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|