The endohedral complexes of diatomic guest molecules H2, N2, O2, F2, HF, CO, LiH, LiF, BN, and BeO with C60 have been characterized computationally by employing second-order Møller-Plesset (MP2) theory and its density-fitting local (DF-LMP2) variant. The interaction energies, equilibrium geometries, dipole moments and harmonic vibrational frequencies of these complexes have been systematically ...

Our network is constructed by assigning edges between atoms which interact covalently and non-covalently. Each edge is weighted with weight given by the strength of the interaction between the two atoms it joins. Covalent bond strengths are obtained from tables assuming standard bond lengths. We include three types of non-covalent interactions: hydrophic interactions, hydrogen bonds, and electr...

Density functional theory (DFT) calculations were performed to investigate the properties of planar, tubular and conical forms of silicon nanostructures. The evaluated parameters including averaged bond lengths, binding energies, gap energies and dipole moments were then evaluated for the optimized models of study. The results indicated that the bond lengths between silicon atoms are different ...

Density functional theory (DFT) calculations were performed to investigate the properties of planar, tubular and conical forms of silicon nanostructures. The evaluated parameters including averaged bond lengths, binding energies, gap energies and dipole moments were then evaluated for the optimized models of study. The results indicated that the bond lengths between silicon atoms are different ...

We study the order in which a strong laser field removes multiple electrons from a van der Waals (vdW) cluster. The N2Ar, with an equilibrium T-shaped geometry, contains both a covalent and a vdW bond and serves as a simple yet rich example. Interestingly, the fragmenting double and triple ionizations of N2Ar with vdW bond breaking are favored when the vdW bond is aligned along the laser field ...

The role of non-covalent interactions (NCIs) has broadened with the inclusion new types and a plethora weak donor/acceptor partners. This work illustrates potential chirped-pulse Fourier transform microwave technique, which revolutionized field rotational spectroscopy. In particular, it been exploited to reveal NCIs’ in molecular self-aggregation difluoromethane where pentamer, two hexamers hep...

Transition metal ions in aqueous solutions generally exist as complex ions in which water molecules, acting as Lewis bases, "coordinate" or bond with the small cation (which acts as a Lewis acid). The water molecules in these structures are known as ligands. Historically this kind of attachment has been called either a coordinate covalent bond or a dative bond. The distinguishing characteristic...

Transition metal ions in aqueous solutions generally exist as complex ions in which water molecules, acting as Lewis bases, "coordinate" or bond with the small cation (which acts as a Lewis acid). The water molecules in these structures are known as ligands. Historically this kind of attachment has been called either a coordinate covalent bond or a dative bond. The distinguishing characteristic...