Related papers: Heavy atom tunneling in chemical reactions: study …
We report scattering lengths for the singlet Sigma g +, triplet Sigma u + and quintet Sigma g + adiabatic molecular potentials relevant to collisions of two metastable (n=2 triplet S) helium atoms as a function of the uncertainty in these…
We consider tunneling of two interacting atoms with an even spatial symmetry. The atoms are prepared in two lowest excited states with respect to relative and center-of-mass motions. We observe monotonic and non-monotonic dependence of the…
Hydrogen atom tunneling likely plays a substantial role in the gas-phase chemistry of astrochemical environments. To determine the potential effect that it has on the chemical modeling of aromatic molecules, we screened the kida.uva.2024…
Quantum tunneling reactions play a significant role in chemistry when classical pathways are energetically forbidden, be it in gas phase reactions, surface diffusion, or liquid phase chemistry. In general, such tunneling reactions are…
We consider ultracold collisions of ground-state, heteronuclear alkali dimers that are susceptible to four-center chemical reactions 2 AB -> A2 + B2 even at sub-microKelvin temperature. These reactions depend strongly on species,…
The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was…
The low-temperature (up to about 100K) collisional (de)excitation cross sections are computed using the full coupled-channel (CC) quantum dynamics for both Li$_2$ and Li$_2^+$ molecular targets in collision with $^4$He. The interaction…
We introduce a novel coupling potential for the scattering of deformed light heavy-ion reactions. This new approach is based on replacing the usual first-derivative coupling potential by a new, second derivative coupling potential in the…
An analytical representation for the potential energy curve for the ground state $X^1\Sigma^+$ of the hydrogen fluoride molecule (HF) is presented in the frame of the Born-Oppenheimer approximation. The analytical expression for the…
The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…
Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van…
The beta-decay of the 6He halo nucleus and the M1-transition processes of the excited 6Li(0+) state into the alpha + d continuum are studied in a three-body model. The initial nuclear states are described as an alpha + 2N system in…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
Reactive angular distributions of the benchmark F + H2(vi = 0) -> F H(vf = 3) + H reaction show unusual propensity towards small scattering angles, a subject of a long debate in the literature. We use Regge trajectories to quantify the…
Scattering and ionizing cross sections and rates are calculated for ultracold collisions between metastable helium atoms using a fully quantum-mechanical close-coupled formalism. Homonuclear collisions of the bosonic ${}^{4}$He$^{*}…
We report ab initio relativistic correlation calculations of potential curves and electric dipole transition moments for ten low-lying electronic states, effective electric field on the electron, hyperfine constants and radiative lifetimes…
Recent de Haas-van Alphen (dHvA) experiments on high-Tc compounds have been interpreted using Lifshitz-Kosevich (LK) theory, which ignores many-body effects. However in quasi-2d systems, interactions plus Landau level quantization give…
We develop an analytic model of thermal state-to-state rotationally inelastic collisions of asymmetric-top molecules with closed-shell atoms in electric fields, and apply it to the Ar--H$_2$O collision system. The predicted cross sections…
We study the theoretical foundations for the pressure shifts in high-precision atomic beam spectrosopy of hydrogen, with a particular emphasis on transitions involving higher excited P states. In particular, the long-range interaction of an…
While attaining external field control of bimolecular chemical reactions has long been a coveted goal of physics and chemistry, the role of hyperfine interactions and dc magnetic fields in achieving such control has remained elusive. We…