Related papers: Quantum dynamics of CO-H$_2$ in full dimensionalit…
Vibrational degrees of freedom in trapped-ion systems have recently been gaining attention as a quantum resource, beyond the role as a mediator for entangling quantum operations on internal degrees of freedom, because of the large available…
We report combined studies on the prototypical S(^1D_2) + H2 insertion reaction. Kinetics and crossed-beam experiments are performed in experimental conditions approaching the cold energy regime, yielding absolute rate coefficients down to…
CO(J=1-0) line emission is a widely used observational tracer of molecular gas, rendering essential the X_CO factor, which is applied to convert CO luminosity to H_2 mass. We use numerical simulations to study how X_CO depends on numerical…
We use UV measurements of interstellar CO towards nearby stars to calculate the density in the diffuse molecular clouds containing the molecules responsible for the observed absorption. Chemical models and recent calculations of the…
Ab initio methods for electronic structure of molecules have reached a satisfactory accuracy for calculation of static properties, but remain too expensive for quantum dynamical calculations. We propose an efficient semiclassical method for…
A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. The theory is developed based on natural collision coordinates where progress along the reaction coordinate…
We present the first determination of $\rho \pi$ scattering, incorporating dynamically-coupled partial-waves, using lattice QCD, a first-principles numerical approach to QCD. Considering the case of isospin-2 $\rho \pi$, we calculate…
The modelling of emission spectra of molecules seen in interstellar clouds requires the knowledge of collisional rate coefficients. Among the commonly observed species, N$_2$H$^+$ is of particular interest since it was shown to be a good…
We study the coupled rotation-vibration levels of a hydrogen molecule in a confining potential with cylindrical symmetry. We include the coupling between rotations and translations and show how this interaction is essential to obtain the…
High-energy particle collisions can convert energy into matter through the inelastic production of new particles. Quantum computers are an ideal platform for simulating the out-of-equilibrium dynamics of collisions and the formation of…
A classical microscopic theory of rovibrational motion at high angular momenta in symmetrical non-linear molecules AB$_2$ is derived within the framework of small oscillations near the stationary states of a rotating molecule. The…
The end-to-end dynamics of the smallest energized Criegee intermediate, H$_2$COO, was characterized for vibrational excitation close to and a few kcal/mol above the barrier for hydrogen transfer. From an aggregate of at least 5 $\mu$s of…
This paper presents the inversion symmetry breaking observed in ion-pair formation from molecular hydrogen on electron impact. We explain these observations using quantum interference of two dissociation paths coherently accessed by…
We report quantum-mechanical close-coupling calculations for rotational state resolved cross sections for p-H2+HD collisions. The low temperature limit of p-H2+HD is investigated, which is of significant astrophysical interest in regard to…
We present a quantum-classical algorithm to study the dynamics of the two-spatial-site Schwinger model on IBM's quantum computers. Using rotational symmetries, total charge, and parity, the number of qubits needed to perform computation is…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
Many theoretical and laboratory studies predict H2 to be formed in highly excited ro-vibrational states. The consequent relaxation of excited levels via a cascade of infrared transitions might be observable in emission from suitable…
Only a few weakly-bound complexes containing the O2 molecule have been characterized by high resolution spectroscopy, no doubt due to the complications added by the oxygen molecule's unpaired electron spin. Here we report an extensive…
We employ holographic techniques to study quantum quenches at finite temperature, where the quenches involve varying the coupling of the boundary theory to a relevant operator with an arbitrary conformal dimension $2\leq\D\leq4$. The…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…