Related papers: Vibrational Quantum-State-Controlled Reactivity in…
Recently Rydberg atom-ion bound states have been observed using a high resolution ion microscope (Nature 605, 453 (2022)) and the corresponding vibrational dynamics has been spectroscopically analyzed. The atom-ion bond is created by an…
We use the time-independent quantum-mechanical formulation of reactive collisions in order to investigate the state-to-state $\mathrm{H}^+ + \mathrm{HD} \to \mathrm{D}^+ + \mathrm{H}_2$ chemical reaction. We compute cross sections for…
We study the spin-dependent stereodynamics of the S + H2 -> SH + H reaction using full-dimensional quantum dynamics calculations with zero total nuclear angular momentum along the triplet 3A" states and singlet 1A' states. We find that the…
The addition of individual quanta of rotational excitation to a molecule has been shown to markedly change its reactivity by significantly modifying the intermolecular interactions. So far, it has only been possible to observe these…
Vibrational overtones in deeply bound molecules are sensitive probes for variation of the proton-to-electron mass ratio $\mu$. In nonpolar molecules, these overtones may be driven as two-photon transitions. Here, we present procedures for…
The dependence of $K^+$ production on the nuclear equation of state is investigated in heavy ion collisions. An increase of the excitation function of $K^+$ multiplicities obtained in heavy ($Au+Au$) over light ($C+C$) systems when going…
In this thesis, we use classical, semi-classical and quantum-mechanical methods to simulate chemical reaction dynamics inside of an optical cavity. Within such a cavity, by selectively coupling vibrational modes of the reactants to the…
We present theoretical and experimental progress towards a new approach for the precision spectroscopy, coherent manipulation and state-to-state chemistry of single isolated molecular ions in the gas phase. Our method consists of a…
The dependence of K+ production on the nuclear equation of state is investigated in heavy ion collisions. An increase of the excitation function of K+ multiplicities obtained in heavy (Au+Au) over light (C+C) systems when going far below…
A new state of the H$_2^+$ molecular ion with binding energy of 1.09$\times10^{-9}$ a.u. below the first dissociation limit is predicted, using highly accurate numerical nonrelativistic quantum calculations. It is the first L=0 excited…
We report a systematic investigation of isomer- and state-dependent reactions between Coulomb-crystallised laser-cooled Ca$^+$ ions and \emph{cis/trans}-1,2-dichloroethene (DCE) isomers. By manipulating the electronic state populations of…
To gain insight into the dynamics of the CN + C2H6 gas-phase reaction, quasi-classical trajectory (QCT) calculations were performed on a full-dimensional analytical potential energy surface. This reaction presents very high exothermicity,…
The dynamics of the C($^{3}$P) + O$_{2}$($^3\Sigma_{g}^{-}$) $\rightarrow$ CO($^{1}\Sigma^{+}$)+ O($^{1}$D) reaction on its electronic ground state is investigated by using time-dependent wave packet propagation (TDWP) and quasi-classical…
The interaction between vortex beam (VB) and molecule has drawn much attention in recent years, but the lack of theoretical method somehow limits its further analysis, especially when the molecular rotational degree of freedom is involved…
Roaming reactions involving a neutral fragment of a molecule that transiently wanders around another fragment before forming a new bond are intriguing and peculiar pathways for molecular rearrangement. Such reactions can occur for example…
Five physics mechanisms of interaction leading to the binding of the ${\rm H}_3^+$ molecular ion are identified. They are realized in a form of variational trial functions and their respective total energies are calculated. Each of them…
The structure and quantum state of the reactants have a profound impact on the kinetics and dynamics of chemical reactions. Over the past years, significant advances have been made in the control and manipulation of molecules with external…
Optical resonators have shown outstanding abilities to tailor chemical landscapes through enhanced light-matter interaction between confined optical modes and molecule vibrations. We propose a theoretical model to study cooperative…
The electromagnetic field in an optical cavity can dramatically modify and even control chemical reactivity via vibrational strong coupling (VSC). Since the typical vibration and cavity frequencies are considerably higher than thermal…
We report quantum dynamics calculations of the O + OH -> H + O2 reaction on two different representations of the electronic ground state potential energy surface (PES) using a time-independent quantum formalism based on hyperspherical…