Surface Reaction of Methyl Mercaptan (CH <sub>3</sub>SH) with Hydrogen Atoms on Amorphous Solid Water

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Abstract

Methyl mercaptan (CH ₃SH) is one of the S-bearing organic compounds found in the interstellar medium (ISM). In this study, we investigated the surface reactions of solid CH ₃SH with H atoms on amorphous solid water using experimental and computational methods to examine their physicochemical behavior in the ISM. Consequently, the primary product was discovered to be CH ₄. As the computational studies show that the dominant reaction pathway is H + CH ₃SH → CH ₃ + H ₂S, the observed CH ₄ would result from H addition to CH ₃. As relatively minor routes, the H abstraction processes from the –CH ₃ and –SH functional groups of CH ₃SH, giving rise to CH ₂SH and CH ₃S radicals, are confirmed. Although these radicals may form CH ₃SH again by reactions with H atoms, the loss of CH ₃SH from the ice surface by chemical desorption would be minor.

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

Florian Weigend, Reinhart Ahlrichs (2005)

Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The latter were obtained by (partly) modifying bases developed previously. A large set of more than 300 molecules representing (nearly) all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table. Quantities investigated were atomization energies, dipole moments and structure parameters for Hartree-Fock, density functional theory and correlated methods, for which we had chosen Møller-Plesset perturbation theory as an example. Finally recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.

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Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.

Jeng-Da Chai, Martin Head-Gordon (2008)

We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include empirical atom-atom dispersion corrections. The resulting functional, omegaB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, omegaB97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics it performs noticeably better. Relative to our previous functionals, such as omegaB97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.