Alexander Alijah

TL;DR: First-principles computations and experimental measurements of transition energies are carried out for vibrational overtone lines of the triatomic hydrogen ion H(3)(+) corresponding to floppy vibrations high above the barrier to linearity.

TL;DR: In this paper, a Born-Oppenheimer coupled equation with the effect of the nonadiabatic coupling terms is derived for a situation where all adiabatic surfaces have a degeneracy along a single line (e.g., conical intersection).

TL;DR: An extremely accurate global potential energy surface of H(3)(+) resulting from high accuracy ab initio computations and global fit, very accurate nuclear motion calculations of all available experimental line data up to 16,000 cm(-1), and results suggest that the authors can predict accurately the lines of H (3)(+) towards dissociation and thus facilitate their experimental observation.

TL;DR: In this article, the authors considered a diabatic 3 × 3 potential matrix, which is used to study the three adiabatic−diabatic transformation angles that form the corresponding 3 ×3 ADIBABAC transform angles.

TL;DR: In this paper, a criterion is established to be fulfilled by non-adiabatic coupling terms which yields continuous and uniquely diabatic potentials defined throughout configuration space, and it is found that this requirement leads to a kind of ''quantization'' with regard to non-regular NACTs.