Electronic structure of the mixed aluminum and sodium cluster Al 2Na

Abstract

Electronic structure of Al 2Na was reinvestigated using MP2, CCSD(T) and MRMP2/CASSCF(7,7) calculations with aug-cc-pVnZ ( n = D, T and Q) basis sets. In contrast to a recent report, the triangular Al 2Na has a 2B 1 ground state with a 4B 1– 2B 1 gap of 2.5 kcal/mol, rather than a 2A 1 state (13.7 kcal/mol higher). In addition, Al 2Na + exhibits a linear 1Σ + ground state with a singlet–triplet gap of −5.2 kcal/mol rather than a cyclic 1A 1 state (6.0 kcal/mol above the linear). Al 2Na − has a triangular 3B 1 ground state and a singlet–triplet gap of 6.9 kcal/mol. We obtained IE a(Al 2Na) = 5.3 ± 0.2 eV and EA a(Al 2Na) = 1.3 ± 0.2 eV.