CCSD(T) calculations of vibrational frequencies and equilibrium geometries for the diatomics F2, SF, and their ions
Review articleOpen access
O. Živný - No affiliation found
1999/07/16 Full-length article DOI: 10.1016/S0009-2614(99)00603-X
Journal: Chemical Physics Letters
AbstractFor F2, 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 SF6.
Request full text