Related papers: Full-dimensional Quantum Dynamics of SiO in Collis…
We present numerical results for rate coefficients of reaction and vibrational quenching in the collision of H with D$_2(v,j)$ at cold and ultracold temperatures. We explore both ortho-D$_2(j\!=\!0)$ and para-D$_2(j\!=\!1)$ for several…
The relative orientation of colliding molecules plays a key role in determining the rates of chemical processes. Here we examine in detail a prototypical example: rotational quenching of HD in cold collisions with H2. We show that the…
The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H$_2^+$ reactant. A new potential energy surface is developed based on a…
Background: Fission modes in superheavy nuclei are expected to be impacted by quantum shell effects. Similar shell effects may be present in quasifission reactions, acting to hinder the mass equilibration process in heavy-ion collisions.…
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…
We study the electronic structure of electron-doped Pr$_{1.3-x}$La$_{0.7}$Ce$_{x}$CuO$_{4}$ (PLCCO ; $T_{c}$ = 27 K, x = 0.1) and hole-doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi2212 ; $T_{c}$ = 90 K) cuprate superconductors using x-ray…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
Central collisions induced by high energy radioactive beams can be used as a novel means to obtain crucial information about the high density ({\rm HD}) behaviour of nuclear symmetry energy. This information is critical for understanding…
Stereodynamics of cold collisions has become a fertile ground for quantized studies of molecular collisions and control of the collision outcome. A benchmark process for stereodynamic control is rotational transition in He+HD collisions.…
We have shown that recent experimental data on radial flow, both from AGS and SPS energies, are in agreement with the Equation of State (EOS) including the QCD phase transition. New hydro-kinetic model (HKM) is developed, which incorporates…
Cold collisions of light molecules are often dominated by a single partial wave resonance. For the rotational quenching of HD(v=1,j=2) by collisions with ground state para-H2, the process is dominated by a single L=2 partial wave resonance…
We report extensive theoretical calculations on the rotation-inversion excitation of interstellar ammonia (NH3) due to collisions with atomic and molecular hydrogen (both para- and ortho-H2). Close-coupling calculations are performed for…
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed-phase for various experimental observables ranging from…
The tunneling reaction H$_2$ + D$^-$ $\rightarrow$ HD + H$^-$ was studied in a recent experimental work at low temperatures (10, 19, and 23~K) by Endres {\it et al.}, Phys. Rev. A {\bf 95}, 022706 (2017). An upper limit of the rate…
The elastic collision between two ortho-positronium (e.g. S=1) atoms is studied using an ab-initio static-exchange model (SEM) in the center of mass (CM) frame considering the system as a four-body Coulomb problem where all the Coulomb…
Resonant vibrational and rotation-vibration excitation cross sections for electron-CO scattering are calculated in the 0-10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occur via the 2{\Pi} shape…
The dynamics for the NO($X^2 \Pi$) + N($^4$S) $\leftrightarrow$ N$_{2}(X^{1}\Sigma_{g}^{+}$) + O($^{3}$P) reaction was followed in the $^3$A' electronic state using state-to-state (STS) and Arrhenius-based rates from two different…
The averaged effective two-body interaction (\textit{AEI}) which can be generated through the lowest order constrained variational (\textit{LOCV}) method for symmetric nuclear matter (\textit{SNM}) with the input \textit{Reid}68…
We present a quantum mechanical study of the diatomic hydrogen $H(^{2}S)$ and oxygen $O(^{3}P)$ collision and energy transfer for its four molecular symmetry $(X^{2}\Pi, ^{2}\Sigma^{-}, ^{4}\Pi, ^{4}\Sigma^{-})$, which is important for the…