The dependence of exchange and coulomb energies on wave functions of the interacting systems |
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Authors: | A Conway JN Murrell |
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Institution: | School of Molecular Sciences, University of Sussex , Brighton, BN1 9QJ |
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Abstract: | First-order energies have been calculated for the He2 system using a number of He wave functions. The convergence to the Hartree-Fock limit has been studied and a two-term expansion in Slater orbitals gives about 98 per cent of this limit. The effect of correlation has been examined by adding s′2 and p 2 configurations to the wave function and a change of approximately 10 per cent in the effective first-order energy has been noted. |
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