A theoretical study of the reaction of GeH2 with CO2 and the dissociation paths of the reaction products

The energy profiles for the reaction between GeH2 and CO2 have been studied by the G2+ method, which is a modified Gaussian-2 model of theory. It is found that this reaction first yields loosely bound isomeric (H2GeOCO)-O-... complexes 1 and 2. These complexes can then undergo reactions leading to products H2GeO + CO (reaction 1) or GeO + H2CO (reaction 2). The G2+ results suggest that reaction I is more likely to take place. In addition, the dissociation of 1/2 should proceed via two intermediates, instead of the direct cleavage of a CO bond. The results reported here are also compared with the theoretical and experimental data of the analogous reaction between SiH2 and CO2.