Predictions of geometrical structures and ionization potentials for small barium clusters Ba

Ab initio potential energy surface and p

Ab initio potential energy surface and predicted microwave spectra for ArOCS dimer and structures of ArnOCS (n = 2–14) clusters

✍ Hua Zhu; Yong Guo; Ying Xue; Daiqian Xie 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 172 KB

## Abstract An __ab initio__ potential energy surface for the Ar‐OCS dimer was calculated using the coupled‐cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)] with a large basis set containing bond functions. The interaction energies were obtained by the supermo