Related papers: Vibrational Quantum-State-Controlled Reactivity in…
We argue that the results proposed recently for the $\mathrm{a}^3\Sigma_u^+$ electronic state of $^7\mathrm{Li}_2$ do not exhibit any physical utility because the canonical vibrational partition function for an excited electronic state…
Nonlinear interactions between phonon modes govern the behavior of vibrationally highly excited solids and molecules. Here, we demonstrate theoretically that optical cavities can be used to control the redistribution of energy from a highly…
We construct the velocity map images of the proton transfer reaction between helium and molecular hydrogen ions H2+. We perform simulations of imaging experiments at one representative total collision energy taking into account the inherent…
Here we present a fundamental study on how the ground-state chemical reactivity of a molecule can be modified in a QED scenario, i.e., when it is placed inside a cavity and there is strong coupling between the cavity field and vibrational…
Two-dimensional (2D) metallic states induced by oxygen vacancies at oxide surfaces and interfaces provide new opportunities for the development of advanced applications, but the ability to control the behavior of these states is still…
Recent advances in experimental methodology enabled studies of the quantum-state and conformational dependence of chemical reactions under precisely controlled conditions in the gas phase. Here, we generated samples of selected gauche and…
Achiral molecules can be made temporarily chiral by excitation with electric fields, in the sense that an average over molecular orientations displays a net chiral signal [Tikhonov et al., Sci. Adv. 8, eade0311 (2022)]. Here, we go beyond…
This study offers a physics-based framework for understanding chemical reactions, unveiling the pivotal role of the occupied reactive orbital (ORO), the most stabilized occupied molecular orbital during a reaction, in driving atomic nuclei…
We have described properties of LiCoO_2 within the Quantum Atomistic Solid State (QUASST) theory taking into account very strong electron correlations, predominantly of the intra-atomic origin, spin-orbit coupling and the detailed local…
The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…
The formation of $\mbox{O}_2$ by radiative association and by inverse predissociation of ground state oxygen atoms is studied using quantum-mechanical methods. Cross sections, emission spectra, and rate coefficients are presented and…
We present a comprehensive theoretical investigation of high-order harmonic generation in H$_2^+$ molecular ions within a quantum optical framework. Our study focuses on characterizing various quantum optical and quantum information…
The control of the ultracold collisions between neutral atoms is an extensive and successful field of study. The tools developed allow for ultracold chemical reactions to be managed using magnetic fields, light fields and spin-state…
The vibrational frequency of hydrogen molecules has been observed to increase strongly with He concentration in helium hydrogen fluid mixtures. This has been associated with He-H interactions, either directly through chemical bonding, or…
Rates of conversions of molecular internal energy to and from kinetic energy by means of molecular collision allows to compute collisional line shapes and transport properties of gases. Knowledge of ro-vibrational quenching rates is…
In polyatomic molecules with \Pi\ electronic ground state the ro-vibrational spectrum can be strongly modified by the Renner-Teller effect. The linear form of C3H molecule has particularly strong Renner-Teller interaction and a very low…
Vibrational modes of molecules are fundamental properties determined by intramolecular bonding, atomic masses, and molecular geometry, and often serve as important channels for dissipation in nanoscale processes. Although single-molecule…
We study switching between period-two states of an underdamped quantum oscillator modulated at nearly twice its natural frequency. For all temperatures and parameter values switching occurs via quantum activation: it is determined by…
We present a systematic understanding of the rotational structure of a long-range (vibrationally highly-excited) diatomic molecule. For example, we show that depending on a quantum defect, the least-bound vibrational state of a diatomic…
Full quantum dynamics calculations have been carried out for the ionic reaction 4He2+ + 3He and state-to-state reactive probabilities have been obtained using both a time-dependent (TD) and a time-independent (TI) approach. An accurate…