In the present paper we have theoretically predicted the physical parameters viz. coordination number, constraints, molar volume, fraction of floppy modes, number of lone pair electrons, bond energy, cohesive energy, heat of atomization and mean bond energy for Ge20Te80-xBix (x = 0, 5, 10, 15, 20, 25) glassy alloys. It has been found that average number of constraints, cohesive energy and mean ...

The bond-energy bond-order (BEBO) model of chemisorption allows an estimate to be made of the interaction energy between a gaseous specie and a solid surface as a function of either bond length or bond order, i.e., the length or order of either the gas-surface bond being formed or the bond of the gaseous molecule being broken. The relationship between bond energy and either bond length or bond ...

Quantum chemical calculations at the B3LYP/6-31G* level of theory were employed for the structure-activity relationship and prediction of the antioxidant activity of edaravone and structurally related derivatives using energy (E), ionization potential (IP), bond dissociation energy (BDE), and stabilization energies (ΔE(iso)). Spin density calculations were also performed for the proposed antiox...

DFT-GGA method of Perdew-Burke-Ernzerhof (PBE) is used with aug-cc-PVTZ, 6-311++G**, and Def2-TZVP large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (H2O···HNH-Ph), and nitrogen lone pair with hydrogen of water molecule (Ph-H2N···HOH...

A recently proposed series of corrections to the earliest JK-only functionals has considerably improved the prospects of density matrix functional theory (DMFT). Still, the most advanced of these functionals (correction C3) requires a preselection of the terms in the pair density Gamma(r(1),r(2)) involving the bonding and antibonding natural orbitals (NOs) belonging to an electron pair bond. Id...

It is shown that the response of molecular properties of diatomics such as the total energy, the bond length, and the vibrational Stark shift to an external homogenous electric field (EF) can be predicted from field-free observable properties such as the equilibrium bond length, the bond dissociation energy, the polarizability and dipole moment functions, and the vibrational frequency. Delley [...

This paper describes a hybrid ab initio quantum mechanical/molecular mechanics (QM/MM) method for calculating activation free energies of chemical reactions in solution, using molecular mechanics force fields for the solvent and an ab initio technique that incorporates the potential from the solvent in its Hamiltonian for the solute. The empirical valence bond (EVB) method is used as a referenc...

In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

Multiconfigurational quantum chemical methods (CASSCF/CASPT2) have been used to study the chemical bond in the actinide diatoms Ac2, Th2, Pa2, and U2. Scalar relativistic effects and spin−orbit coupling have been included in the calculations. In the Ac2 and Th2 diatoms the atomic 6d, 7s, and 7p orbitals are the significant contributors to the bond, while for the two heavier diatoms, the 5f orbi...