Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T).

Previous studies have shown that the weakly bonded HS dimer demands high level quantum chemical calculations to reproduce experimental values. We investigated the hydrogen bonding of HS dimer using MP2 and CCSD(T) levels of theory in combination with aug-cc-pV(D,T,Q)Z basis sets. More precisely, the binding energies, potential energy curves, rovibrational spectroscopic constants, decomposition lifetime, and normal vibrational frequencies were calculated.

BTEX adsorption on TiO anatase and rutile surfaces: DFT functionals.

Benzene, toluene, ethylbenzene, and xylenes are volatile hydrocarbons known as BTEX, which present concerns about environmental problems. Density functional theory (DFT) functionals were used for the BTEX gas phase adsorption on TiO (110) of rutile and (101) of anatase surfaces. Dispersion terms have shown the importance to treat weak interactions and were used to study these adsorptions using plane wave DFT calculations.

Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces.

The geometric and electronic structure of catalytically relevant molybdenum carbide phases (cubic δ-MoC, hexagonal α-MoC, and orthorhombic β-Mo2C) and their low Miller-index surfaces have been investigated by means of periodic density functional theory (DFT) based calculations with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Comparison to available experimental data indicates that this functional is particularly well suited to study these materials. The calculations reveal that β-Mo2C has a stronger metallic character than the other two polymorphs, both β-Mo2C and δ-MoC have a large ionic contribution, and δ- and α-MoC exhibit the strongest covalent character.