A new ab initio potential energy surface of the Ne-CO complex is developed using single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD（T）]. The potential has a m...A new ab initio potential energy surface of the Ne-CO complex is developed using single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD（T）]. The potential has a minimum value of -49.396 cm-1 at Re = 6.40α0 with approximately T-shaped geometry （θe=82.5°）. Bound state energies are calculated up to J = 12. The theoretically predicted transition frequencies and spectroscopic constants are in good agreement with the available experimental results.展开更多
文摘A new ab initio potential energy surface of the Ne-CO complex is developed using single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD（T）]. The potential has a minimum value of -49.396 cm-1 at Re = 6.40α0 with approximately T-shaped geometry （θe=82.5°）. Bound state energies are calculated up to J = 12. The theoretically predicted transition frequencies and spectroscopic constants are in good agreement with the available experimental results.
