A new ab initio potential energy surface for the Ne-H2 interaction

Contour plot of the analytical ground potential energy surface of the NeH2 system, as a function of Jacobi coordinates R and θ, obtained from ab initio calculations at the single and double excitation coupled-cluster method with noniterative perturbational treatment of triple excitation [CCSD(T)]. The H2 bond length is held fixed to 1.44 bohr.