Identification of photofragmentation patterns in trihalide anions by global analysis of vibrational wavepacket dynamics in broadband transient absorption data.

Trihalide anions are linear molecules that can be photodissociated with ultraviolet (UV) light. Whereas deep-UV excitation leads to three-body dissociation, for near-UV excitation just one molecular bond is cleaved, which notionally opens up the possibility for different fragmentation patterns. Here, we explore whether the dihalide fragment is formed as an anionic or neutral species and whether heteronuclear trihalides can lead to two different dihalides.

Step Towards Modeling the Atmosphere of Titan: State-Selected Reactions of O with Methane.

Methane conversion and in particular the formation of the C-O bond is one of fundamental entries to organic chemistry and it appears to be essential for understanding parts of atmospheric chemistry of Titan, but, in broader terms it might be also relevant for Earth-like exoplanets. Theoretical study of the reactions of methane with atomic oxygen ion in its excited electronic states requires treating simultaneously at least 19 electronic states. Development of a computational strategy that would allow chemically reasonable and computationally feasible treatment of the CH (X)/O (D, P) system is by far not trivial and it requires careful examination of all the complex features of the corresponding 19 potential energy surfaces.

CuNO2 and Cu(+)NO2 Revisited: A Comparative ab Initio and DFT Study.

We have reinvestigated CuNO2 and Cu(+)NO2 at ab initio as well as at pure and hybrid DFT levels of approximation employing large ANO basis sets. The systems were fully optimized using the CCSD(T), QCISD(T), BPW91, PBE, PBE0, and B3LYP methods. Several stationary points (minima and transition structures) were found on the related potential energy surfaces (PES).

Gas-phase diatomic trications of Se2(3+), Te2(3+), and LaF3+.

Three gas-phase diatomic trications Se(2) (3+), Te(2) (3+), and LaF(3+) have been produced by Ar(+) ion beam sputtering of Se, Te, and LaF(3) surfaces, respectively. These exotic molecular ions were detected at noninteger m/z values in a magnetic sector mass spectrometer for ion flight times of >/=13 micros that correspond to lower limits of their respective lifetimes. Se(2) (3+) and Te(2) (3+) were unambiguously identified by their characteristic isotopic abundances.

The thiazole ylide: a frequently invoked intermediate is a stable species in the gas phase.

The 1, 2-hydrogen shift isomers of neutral (singlet and triplet) thiazole (1) and its radical cation have been investigated by a combination of mass spectro-metric experiments and hybrid density functional theory calculations. The latter were used to probe the structures and stabilities of selected C3 H3 NS and C3 H3 NS(.+) isomers and transition state structures.