Related papers: Efficient method for quantum calculations of molec…
We develop a collisional formalism adapted for the dynamics of ultracold dipolar particles in a confined geometry and in fields tilted relative to the confinement axis. Using tesseral harmonics instead of the usual spherical harmonics to…
Differential cross sections for electromagnetic dissociation in nucleus-nucleus collisions are calculated. The kinetic energy distribution is parameterized with a Boltzmann distribution and the angular distribution is assumed isotropic in…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
The single and multiple electron loss of fast highly charged projectiles in the collisions with neutral molecules are studied within the framework of a nonperturbative approach. The cross sections for single, double, and triple electron…
We present quantum-theoretical studies of collisions between an open-shell S-state atom and a ^2Pi-state molecule in the presence of a magnetic field. We analyze the collisional Hamiltonian and discuss possible mechanisms for inelastic…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
A new approach to simulating rotational cooling using a direct simulation Monte Carlo (DSMC) method is described and applied to the rotational cooling of ammonia seeded into a helium supersonic jet. The method makes use of ab initio…
Molecules have vibrational, rotational, spin-orbit and hyperfine degrees of freedom or quantum states, each of which responds in a unique fashion to external electromagnetic radiation. The control over superpositions of these quantum states…
The effect of orbital magnetism on the chemical bonding of lateral, two-dimensional artificial molecules is studied in the case of a 2e double quantum dot (artificial molecular hydrogen). It is found that a perpendicular magnetic field…
The deexcitation of exotic hydrogen atoms in highly excited states in collisions with hydrogen molecules has been studied using the classical-trajectory Monte Carlo method. The Coulomb transitions with large change of principal quantum…
A close coupling quantum-mechanical calculation is performed for rotational energy transfer in a HD+HD collision at very low energy, down to the ultracold temperatures: $T \sim 10^{-8}$ K. A global six-dimensional H$_2$-H$_2$ potential…
Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted…
An artificial neural network (ANN) is investigated as a tool for estimating rate coefficients for the collisional excitation of molecules. The performance of such a tool can be evaluated by testing it on a dataset of collisionally-induced…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple…
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…
It is believed that in non-central relativistic heavy ion collisions a very strong magnetic field is formed. There are several studies of the effects of this field, where $\vec{B}$ is calculated with the expressions of classical…
We present rigorous solution of problems of tunneling with dissipation and decoherence for a spin of an atom or a molecule in an isotropic solid matrix. Our approach is based upon switching to a rotating coordinate system coupled to the…
We present a method to calculate neutron scattering cross sections for deformed nuclei using many--body wavefunctions described with multiple reference states. Nuclear states are calculated with the generator coordinate method using a low…
A discrete WKB method is developed for calculating tunnel splittings in spin problems. The method is then applied to the issue of how nuclear spins affect the macroscopic quantum coherence of the total magnetic moment in small magnetic…