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  • Title: Structure and stability of the organo-noble gas molecules XNgCCX and XNgCCNgX (Ng = Kr, Ar; X = F, Cl).
    Author: Yockel S, Gawlik E, Wilson AK.
    Journal: J Phys Chem A; 2007 Nov 08; 111(44):11261-8. PubMed ID: 17880047.
    Abstract:
    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.
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