Theoretical investigation of the AΠ-XΣ, BΣ-XΣ, CΣ-XΣ, and EΠ-XΣ transitions of the CO molecule.

The spectrum of carbon monoxide is important for astrophysical media, such as planetary atmospheres, interstellar space, exoplanetary and stellar atmospheres; it also important in plasma physics, laser physics and combustion. Interpreting its spectral signature requires a deep and thorough understanding of its absorption and emission properties. A new accurate spectroscopic model for the ground and electronically-excited states of the CO molecule computed at the aug-cc-pV5Z CASSCF/MRCI+Q level is reported.

A DFT study of the adsorption energy and electronic interactions of the SO molecule on a CoP hydrotreating catalyst.

The adsorption energy and electronic properties of sulfur dioxide (SO) adsorbed on different low-Miller index cobalt phosphide (CoP) surfaces were examined using density functional theory (DFT). Different surface atomic terminations and initial molecular orientations were systematically investigated in detail to determine the most active and stable surface for use as a hydrotreating catalyst. It was found that the surface catalytic reactivity of CoP and its performance were highly sensitive to the crystal plane, where the surface orientation/termination had a remarkable impact on the interfacial chemical bonding and electronic states toward the adsorption of the SO molecule.