Theoretical investigation of Ca⋅RG, Ca+⋅RG, and Ca2+⋅RG (RG=Ar and Ne) complexes

摘要: The ground state structure, harmonic frequency, and dissociation energy for Ca⋅RG, Ca+⋅RG, Ca2+⋅RG (RG=Ar and Ne) complexes are computed at four theoretical levels [HF, B3LYP, MP2, MP2(full)] using three different basis sets. most rigorous method employed was Moller–Plesset second order perturbation with valence plus core electron correlation 183 functions the calcium–neon 187 calcium–argon complexes. Correcting energies, bond distances, frequencies set superposition error (BSSE) were done level of theory by fitting Morse function to potential curves generated counterpoise procedure. At this theory, proceeding from neutral doubly charged complexes, distances range 5.40 2.45 A energies (De) 0.03 5.86 kcal/mol. Likewise, 5.00 2.70 dissociatio...