Related papers: Vibrational Quantum-State-Controlled Reactivity in…
Understanding molecular state evolution is central to many disciplines, including molecular dynamics, precision measurement, and molecule-based quantum technology. Details of the evolution are obscured when observing a statistical ensemble…
The ground states of the frustrated pyrochlore oxide Tb$_{2+x}$Ti$_{2-x}$O$_{7+y}$ have been studied by inelastic neutron scattering experiments. Three single-crystal samples are investigated; one shows no phase transition…
Vibrational polaritons, hybrid light-matter states formed between molecular vibrations and infrared (IR) cavity modes, provide a novel approach for modifying chemical reaction pathways and energy transfer processes. For vibrational…
The TaO$^+$ cation is an attractive molecular species to search for parity- and time-reversal-violating interactions, in particular of hadronic origin. For the spectroscopic detection and preparation of TaO$^+$ cation in a desired state…
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach. Classical trajectories starting from quantum initial…
Controlling molecular reactivity by shaped laser pulses is a long-standing goal in chemistry. Here we suggest a direct optimal control approach which combines external pulse optimization with other control parameters arising in the upcoming…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…
Ultracold ground-state molecules can be formed from ultracold atoms via photoassociation followed by a spontaneous emission process. Typically, the molecular products are distributed over a range of final states. Here, we propose to use an…
Quantum control is concerned with active manipulation of physical and chemical processes on the atomic and molecular scale. This work presents a perspective of progress in the field of control over quantum phenomena, tracing the evolution…
We report detailed characterization of the vibronic interactions between the first two electronically excited states, A and B, in SrOPh (Ph = phenyl, -C6H5) and its deuterated counterpart, SrOPh-d5 (-C6D5). The vibronic interactions, which…
The reactive collisions of the CH$^+$ molecular ion with electrons is studied in the framework of the multichannel quantum defect theory, taking into account the contribution of the core-excited Rydberg states. In addition to the…
Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to many thousands of degrees…
Coherent superpositions and entanglement are hallmarks of quantum mechanics, but they are fragile and can easily be perturbed by their environment. Selected isolated physical systems can maintain coherence and generate entanglement using…
Chemical reactions can accelerate, slow down or even be at the very origin of the development of dissolution-driven convection in partially miscible stratifications, when they impact the density profile in the host fluid phase. We…
Recent experiments in polariton chemistry have demonstrated that reaction rates can be modified by vibrational strong coupling to an optical cavity mode. Importantly, this modification only occurs when the frequency of the cavity mode is…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
This letter demonstrates the formation of vibro-polaritonic states by strong coupling gaseous nitrous oxide molecules at room temperature. The ro-vibrational features of the molecule is utilized to understand the nature of the strong…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
The long-range electrostatic interactions between molecules depend strongly on their relative orientation, which manifests as a rotational state dependence. Interactions between molecules in the same rotational quantum state are well-known…