Relativisticab initioCI study of theX1Σ+andA1Σ+states of the AgH molecule

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Abstract
A no-pair formalism employing external field projection operators correct to second order in the one-particle potential is used to calculate the potential curves in the neighborhood of the equilibrium geometry for the ground state X1?+ and the first excited state A1?+ of the AgH molecule, thereby determining equilibrium bond length and harmonic frequencies for these species. We report all electron calculations in the self consistent field (SCF) approximation and on configuration interaction (CI) level, for the non-relativistic hamiltonian operator as well as for its spin-free relativistic counterpart. The SCF results for the bond length of the ground state (rel. 169.2 pm, non-rel. 176.2 pm) are in good agreement with earlier all-electron Dirac-Hartree-Fock (DHF) calculations, and the CI results (rel. 162.1 pm, non-rel. 169.7 pm) show the relativistic contribution to the bond length contraction including correlation and can be compared with the experimental value of 161.8 pm.