“…The calculations have been done by using two different configurations such that the active space in the first configuration contains 6σ (Zn: 4p 0 , 5s, 4d 0 ; I: 5p 0 , 6s, 7s), 3π (Zn: 4p 7 1 , 4d 7 1 ; I: 5p 7 1 ) and 1δ (Zn: 4d 7 2 ) orbitals in the C 2v symmetry. This active space is distributed into irreducible representations as 7a 1 , 3b 1 , 3b 2 , 1a 2 and noted by [7,3,3,1], whereas the active space of the second configuration contains 5σ (Zn: 4s, 4p 0 , 5s; I: 5p 0 , 6s) and 2π (Zn: 4p 7 1 ; I: 5p 7 1 ) orbitals noted by [5,2,2,0]. In the range of the internuclear distance R around the equilibrium position of its ground state, the ZnI molecule is assumed mainly ionic.…”