in order to represent the potential energy function over the whole range of r, many potentialenergy functions have been proposed. in the present paper, we employ many potential energyfunctions, to use numerov method for solving the nuclear schrödinger equation for the ifmolecule, as an example of a heteronuclear diatomic molecules. then we determine thespectroscopic constants eω , e e x ω , e b...

Variational rotational-vibrational quantum chemical computations are performed for the F(-)-CH4 and F(-)-CH2D2 anion complexes using several reduced-dimensional models in a curvilinear polyspherical coordinate system and utilizing an accurate ab initio potential energy surface (PES). The implementation of the models is made practical by using the general rovibrational code GENIUSH, which constr...

Molecular docking is a frequently used tool in computer-aided structure-based rational drug design. Flavonoids are a group of natural products which exhibits various biological and pharmacological activities. The primary objective of this study was to investigate the aldose reductase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like aromaded...

Lattice energy calculations using a model potential were performed to model the crystal structures of cis-1,2,3,6- and 3,4,5,6-tetrahydrophthalic (THP) anhydrides. The optimized molecular models using the DFT method at the B3LYP/6-31G** level were found consistent with the available experimental evidence and allowed all differences observed in crystal packing between cis-1,2,3,6- and 3,4,5,6-TH...

Dissociation under ultrashort intense laser fields differs from the process occurring in the presence of a weak field by two main characteristics. In the strong field regime, the force exerted by the laser on the molecule is comparable to the intermolecular forces. In addition, this force is varying on a time scale comparable to that of the molecular vibration. The combination of these two effe...

Cosensitization of broadly absorbing ruthenium metal complex dyes with highly absorptive near-infrared (NIR) organic dyes is a clear pathway to increase near-infrared light harvesting in liquid-based dye-sensitized solar cells (DSCs). In cosensitized DSCs, dyes are intimately mixed, and intermolecular charge and energy transfer processes play an important role in device performance. Here, we de...

We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading t...

An energy decomposition analysis (EDA) method is proposed to isolate physically relevant components of the total intermolecular interaction energies such as the contribution from interacting frozen monomer densities, the energy lowering due to polarization of the densities, and the further energy lowering due to charge-transfer effects. This method is conceptually similar to existing EDA method...