Theoretical study on structures and energetics of Ge2P2

The structures, energetics, spectral parameters, and interconversions of possible low-lying Ge2P2 isomers in both singlet and triplet states are theoretically investigated at the B3LYP/6-311+G(d) and CCSD(T)/6-311+G(2df) (single-point) levels. The lowest energy isomer is a singlet butterfly-like GePGeP structure Is followed by a singlet non-planar structure with C2 symmetry (IIs). It is also shown that the triplet Ge2P2 isomers are kinetically higher than all the singlet species expcept Vs. Finally, the structure and energetic similarities and discrepancies between the isomers of Ge2P2 and other analogous molecules C2P2, Si2P2, and Ge2N2 are compared and analyzed.