The intermolecular potential energy surface (PES) of the Ar•••HCl complex was calculated at the RCCSD(T)/aug-cc-pvQz-BF level of theory. The obtained potential was expanded in terms of Legendre polynomials and fitted to a mathematical model. The fitting results are highly correlated with the ab initio PES data with SD = 5.9 × 10 −3 cm −1 and average absolute deviation (AAD) = 4.0 × 10 −6 cm −1 . The interaction second virial coefficients (B 12 ) in the temperature range of 190−480 K were calculated by considering classical and first quantum corrections and compared with the available experimental data. A reasonable agreement with the experimental and calculated B 12 was obtained. The PES was also used to obtain the rovibrational energy levels, and the spectroscopic rovibrational constants were obtained. It was found that the D 0 values differ ∼2.25 cm −1 from the experimental values of the ground rovibrational state. Furthermore, the obtained potential was used to calculate the transport and relaxation properties using full quantum close-coupling (CC) formalism and the classical kinetic theory methods based on the Mason−Monchik approximation (MMA). It was found that the deviation between MMA and CC calculations is increased with increasing the temperature due to the higher influence of the rotational degrees of freedom on the transport properties. Also, the contribution of the inelastic (off-diagonal) transitions for diffusion coefficient is higher than the viscosity. Furthermore, the classical molecular dynamics simulations were performed using LJ(12,6) and Vashishta models, to calculate the interaction diffusion and viscosity coefficients, and compared with the results of the full quantum CC calculations. The obtained results confirm that the Vashishta model is better fitted to the ab initio potentials and is more accurate than LJ(12,6) in calculation of the diffusion coefficients.

Intermolecular potential energy surface (PES) of He...CO2 van der Waals (vdW) complex was computed at RCCSD(T)/aug-cc-pvQz-BF level of theory. The obtained potential then was fitted to an exact mathematical model...

Potassium is the most abundant nutrition element in the surface soil but most of the potassium is unavailable to the plants. The present study was conducted with the aim of isolation of potassium solubilizing bacteria from rhizosphere soil and evaluation of quantitative ability of released potassium from different sources of silicate by strains. For this propose, laboratory and greenhouse evaluations were carried out on corn (Zea mays L. Cv. single cross 640) as a factorial in a completely randomized design with three replications. Laboratory factors were potassium sources (four levels), incubation time (seven levels) and microbial inoculation (six strains) and greenhouse factors were potassium sources (five levels) and microbial inoculation (four strains). The results showed that among the bacterial strains KSB13 had maximum dissolution diameter (25 mm) and solubilisation index (SI=3). The highest potassium content (3/32 µg/mL) was released from biotite by strains of KSB10 after ten days incubation. The microbial inoculation increased root dry weight and plant height for 30 and 25 percent, respectively, compared to control treatments. Also the mean shoot dry weight and K content in microbial treatments of silicate minerals were respectively increased 3/75 and 1/57 times higher than control treatment. It can be concluded that microbial inoculation causes potassium release from silicate minerals and improved plant growth.