Germanium-germanium multiple bonds: The singlet electronic ground state of Ge 2H 2

Abstract

We have investigated the singlet states of the potentially GeGe triply bonded parent compound Ge 2H 2 by ab initio theoretical techniques. The stable minima and their relative energies are surprisingly similar to those found in previous studies of Si 2H 2. Thus, we find a dibridged structure to be lowest lying, with germylidene and trans-bent structures about 10 and 18 kcal/mol higher, respectively. As in Si 2H 2, the linear structure is not a minimum on the potential energy surface.