Majdi Hochlaf

TL;DR: Close to the ionization thresholds, the photoionization of 2-pyridone and its tautomer, 2-hydroxypyridine is found to be mainly dominated by a direct process whereas the indirect route (autoionization) may contribute at higher energies.

TL;DR: Ab initio calculations on the six-dimensional cis--trans double minimum potential energy surface of the electronic ground state of the HONO molecule were performed using a coupled cluster approach and several overtones of the nu(4) ONO bending and nu(5) N-O stretching, which are close in energy to the OH stretch and combined with the torsional mode, were found to be strongly cis-trans delocalized.

TL;DR: This work shows that the CCSD(T)-F12/aug-cc-pVTZ PES describes correctly the repulsive wall, the van der Waals minimum and long range internuclear distances whereas cc-pVXZ-F12 (X = D,T) basis sets are not diffuse enough for that purposes.

TL;DR: Ab initio calculations confirm that C(3)(+) is bent in its electronic ground state, which is separated by a small potential barrier from the (2)Sigma(u)(+) minimum, and the gradual increase at the onset of the PIE curve suggests a geometry change between the ground neutral and cationic states.

TL;DR: This is the first report on the collisional rate coefficients for this system and may have important implications for the astrophysical detection of C4 and modeling of carbon-rich media.