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Cold molecules are important for many applications, from fundamental precision measurements, quantum information processing, quantum-controlled chemistry, to understanding the cold interstellar medium. Molecular ions are known to be cooled…
Background: Near-barrier fusion can be strongly affected by the coupling between relative motion and internal degrees of freedom of the collision partners. The time-dependent Hartree-Fock (TDHF) theory and the coupled-channels (CC) method…
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…
A FORTRAN77 program is presented that calculates fusion cross sections and mean angular momenta of the compound nucleus under the influence of couplings between the relative motion and several nuclear collective motions. The no-Coriolis…
Excited atomic nitrogen atoms play an important role in plasma formation in hypersonic shock-waves, as happens during spacecraft reentry and other high velocity vehicle applications. In this study, we have thoroughly studied collision…
Hydrogen tunneling is an important process that impacts reaction rates and molecular spectra. Describing and understanding this process requires a quantum mechanical treatment of the transferring hydrogen. The nuclear-electronic orbital…
State-to-state differential cross sections (DCSs) for rotationally inelastic scattering of H2O by H2 have been measured at 71.2 meV (574 cm-1) and 44.8 meV (361 cm-1) collision energy using crossed molecular beams combined with velocity map…
We report new results from quantum calculations of energy-transfer processes taking place in interstellar environments and involving two newly observed molecular species: C$_5$N$^-$ and C$_7$N$^-$ in collision with He atoms and the p-H$_2$…
This work presents a detailed investigation of the energy transfer and dissociation mechanisms in $\text{N}_2(\text{X}^1\Sigma_g^+)$+$\text{O}({}^3\text{P})$ and $\text{NO}(\text{X}^2\Pi)$+$\text{N}({}^4\text{S})$ systems using…
Water is a key molecule in many astrophysical studies. Its high dipole moment makes this molecule to be subthermally populated under the typical conditions of most astrophysical objects. This motivated the calculation of various sets of…
Aims. This work reports radiative transition rates and electron impact excitation collision strengths for levels of the 3s23p, 3s3p2, 3s24s, and 3s23d configurations of Siii. Methods. The radiative data were computed using the…
A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent…
We present the analytical solution of the Tavis-Cummings (TC) model for more than one qubit inhomogeneously coupled to a single mode radiation field beyond the rotating-wave approximation (RWA). The significant advantage of the displaced…
Collisional excitation rate coefficients play an important role in the dynamics of energy transfer in the interstellar medium. In particular, accurate rotational excitation rates are needed to interpret microwave and infrared observations…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
New quantum scattering calculations for rotational deexcitation transitions of CO induced by H collisions using two CO-H potential energy surfaces (PESs) from Shepler et al. (2007) are reported. State-to-state rate coefficients are computed…
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
Mixed quantum/classical theory (MQCT) for the treatment of rotationally inelastic transitions during collisions of two identical molecules, described either as indistinguishable or distinguishable partners, is reviewed. The treatment of two…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…