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Using the complete active space multiconfiguration self-consistent field (CAS-MCSCF) followed by full second-order configuration interaction (SOCI) calculations, 16 electronic states of LaH + and 8 electronic states of LaH,+ are investigated. The potential energy surface of these electronic states of LaH: and LaH + are computed. These calculations show that the 'F( 5d ' ) ground state of La + ion forms a weak complex with H, . The La + ( 'D) excited state inserts into H, with a small barrier (doi:10.1063/1.459743 fatcat:i3dbpt5xj5fn3pnfem66yiafnu