An ab initio MO study on structures and energetics of CH 2Si 2, CH 2Si 2+, and CH 2Si 2−

Abstract

The geometric structures and isomeric stabilities of various stationary points in CH 2Si 2 neutral, cation and anion are investigated at the coupled-cluster singles, doubles (triples) (CCSD(T)) level of theory. For the geometrical survey, the basis sets used are of the cc-pVTZ for the neutral and cation. The final energies are calculated by the use of the CCSD(T) level of theory with the aug-cc-pVTZ basis set at their optimized geometries. To the competitive two-anion isomers, the aug-cc-pVTZ basis sets are applied. The global minimum ( N-1) of the CH 2Si 2 neutral has a quite different framework from those of the C 3H 2 (cyclopropenylidene) and Si 3H 2 (trisilacyclopropenylidene) neutrals. No competitive low-lying isomers are found in the CH 2Si 2 neutral. The attractive conformer ( C-1) is predicted for the most stable cation, where its framework is quite different from that of the neutral N-1. Both H atoms are connected to the same C atom, but each C–H bond length is different from each other. Two competitive anion isomers with positive (real) electron affinities are predicted. The framework of the most stable anion A-1 is quite similar to that of the cation C-1, whereas both H atoms are equally connected to the same C atom. The framework of the anion isomer A-2 is the same as that in the neutral N-1. The vertical and adiabatic ionization potentials from the most stable neutral N-1 are 9.02 and 8.71 eV, respectively. The adiabatic electron affinity of the lowest lying isomer N-1 is only 0.43 eV and the vertical electron detachment energy form the global minimum anion ( A-1) is 2.02 eV. The multi-centered Si–H–Si bonds are found in the neutral, cation, and anion.