ABSTRACT:We have studied 4d transition metal monoboride, monocarbide, mononitride, monoxide, and monofluorides using density functional method at B3LYP/ LanL2Dz level. The lowest spin state, relative stability, bond length, atomic charges, electron affinity, ionization potential, binding energy, and vibrational frequencies for these dimers are obtained. The cation and anion of these dimers are also studied. The properties of these dimers are compared. It was found that the ionization potentials for these dimers are much higher than the electron affinities of these dimers. The range of electron affinities is widest for 4d transition metal monocarbides and is narrow for 4d transition metal mononitrides. The range of ionization potential is widest for 4d transition metal monoxides and is narrow for 4d transition metal monocarbides.
This work reports hydrogen bonding interaction in cyclic and ladder oligomers using density functional theory method. Many-body analysis technique has been used to study the nature of interactions between different molecules and their contribution to the binding energy of a respective hydrogen bonded oligomers. Hydrogen bonds in cyclic trimer to pentamer are stronger than those in corresponding ladder structures. Cyanamide monomer shows the lowest energy at B3LYP/aug-cc-pvdz level among different methods used here with the same basis set. The geometrical parameters for cyanamide monomer obtained at B3LYP/aug-cc-pvdz level are in excellent agreement with the experimental determinations. Cyclic structures are more stable than the ladder. In cyclic oligomers not only total two-body energies, but higher body energies also contribute significantly to the binding energy of a respective complex whereas in ladder, only total two-body energies contribute significantly and higher-body energies are almost negligible for cyanamide trimer to pentamer.
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