4 papers · 1 filter
Efficient, direct calculation of reaction rate coefficients based on a partially rearranged rovibrational Hamiltonian. A full-dimensional case study of the H + D HD + H reaction
Gábor A. Ecseri, Attila G. Császár, Csaba Fábri
It is shown that an efficient, direct, and fully quantum mechanical calculation of thermal reaction rate coefficients requires a new, partially rearranged form of the numerically-c…
Exactly solvable 1D model explains the low-energy vibrational level structure of protonated methane
Jonathan I. Rawlinson, Csaba Fábri, Attila G. Császár
A new one-dimensional model is proposed for the low-energy vibrational quantum dynamics of CH5+ based on the motion of an effective particle confined to a 60-vertex graph …
Born-Oppenheimer approximation in optical cavities: from success to breakdown
Csaba Fábri, Gábor J. Halász, Lorenz S. Cederbaum +1
The coupling of a molecule and a cavity induces non-adiabaticity in the molecule which makes the description of its dynamics complicated. For polyatomic molecules, reduced-dimensio…
Striking light-induced nonadiabatic fingerprint in the low-energy vibronic spectra of polyatomic molecules
Csaba Fábri, Benjamin Lasorne, Gábor J. Halász +2
Nonadiabaticity, i.e., the effect of mixing electronic states by nuclear motion, is a central phenomenon in molecular science. The strongest nonadiabatic effects arise due to the p…