Structure and stability of the organo-noble gas molecules XNgCCX and XNgCCNgX (Ng = Kr, Ar; X = F, Cl).

Density functional theory (B3LYP) and ab initio theory [second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster theory including single, double, and quasiperturbative triple excitations (CCSD(T))] have been used in combination with the standard and augmented correlation consistent basis sets (cc-pVnZ and aug-cc-pVnZ, where n = D, T, and Q) to investigate potential new noble gas compounds. Two classes of molecules were studied: XNgCCNgX and XNgCCX, where Ng = Kr and Ar and X = F and Cl. These molecules were characterized by finding the ground-state structures and calculating the relative energies, charge distributions, and vibrational frequencies. In addition, transition-state structures were also determined and decomposition pathways were identified through intrinsic reaction coordinate calculations.