CCSD(T) calculations of vibrational frequencies and equilibrium geometries for the diatomics F_2, SF, and their ions

摘要

For F_2, SF, and their singly charged anions and cations, a sophisticated CCSD(T)/aug-cc-pVQZ ab initio technique was employed to calculate accurate equilibrium geometries and harmonic vibrational frequencies. In cases when experimental values are unknown, the results obtained are indispensable for modeling the thermal decomposition of SF_6.