An ab Initio SCF Study on the Stability and Structure
نویسندگان
چکیده
The clustering energies and geometries of the H2CN • MN2 (w = 1, 2 and 3) species have been determined by ab initio SCF calculations with the 4-31G basis set. The calculated clustering energies are in good agreement with the experimentally estimated heats of formation of the corresponding clusters. The stability of various conformers has been studied in terms of localized orbitals and charge distributions.
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