Related papers: RichMol: A general variational approach for rovibr…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
We present a new extension of the UKRmol electron-molecule scattering code suite, which allows one to compute ab initio photoionization and photorecombination amplitudes for complex molecules, resolved both on the molecular alignment…
Rovibrational energies, wave functions, and Raman transition moments are reported for the lowest-energy states of the H$_3^+$ molecular ion including the magnetic couplings of the proton spins and molecular rotation in the presence of a…
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. Hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole,…
We investigate the impact of an electric field on the structure of ultralong-range polar diatomic Rydberg molecules. Both the s-wave and p-wave interactions of the Rydberg electron and the neutral ground state atom are taken into account.…
A computer program is presented by which one may calculate the multiple electric dipole, electric quadrupole and magnetic dipole Coulomb excitation with relativistic heavy ions. The program applies to an arbitrary nucleus, specified by the…
The multipole expansion is a key tool in the study of light-matter interactions. All the information about the radiation of and coupling to electromagnetic fields of a given charge-density distribution is condensed into few numbers: The…
We discuss how classical electromagnetic techniques are useful to describe optical effects in conventional and chiral dielectric systems endowed with optical activity. Starting from the Maxwell equations and constitutive relations of the…
We propose a novel approach to calculate dynamical processes at ultrafast time scale in molecules in which vibrational and electronic motions are strongly mixed. The relevant electronic orbitals and their interactions are described by a…
We explore the external electric field control of a species of ultralong-range molecules that emerge from the interaction of a ground state polar molecule with a Rydberg atom. The external field mixes the Rydberg electronic states and…
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the…
We study the effect of a strong static homogeneous electric field on the highly excited rovibrational levels of the LiCs dimer in its electronic ground state. Our full rovibrational investigation of the system includes the interaction with…
In this thesis I generalize Ring Polymer Molecular Dynamics (RPMD) rate theory to electronically non-adiabatic systems, followed by application to two one-dimensional curve crossing models and a multidimensional spin-boson model.
Asymmetrically charged, nonspherical colloidal particles in general perform complex rotations and oblique motions under an electric field. The interplay of electrostatic and hydrodynamic forces complicate the prediction of these motions. We…
The interaction of an electron with a local static charge distribution (e.g., an atom or molecule) is dominated at large distances by the radial 1/r Coulomb potential. The second order effect comes from the non-central electric dipole…
The importance of general relativity to the induced electric field exterior to pulsars has been investigated by assuming aligned vacuum and non-vacuum magnetosphere models. For this purpose the stationary and axisymmetric vector potential…
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 work aims effective and low-dimensional systems. Some different contexts involving gravitational and electromagnetic interactions are investigated. The electromagnetic one approaches bosonic and fermionic Effective Quantum Field…
In the framework of non-relativistic QED, we show that the renormalized mass of the electron (after having taken into account radiative corrections) appears as the kinematic mass in its response to an external potential force. Specifically,…
Explicit algebraic expressions for the expansion of the vibrational matrix elements in series of matrix elements on the wave functions of the ground vibrational state have been obtained for arbitrary sufficiently differentiable functions of…