Twisted electron impact elastic cross sections of polyatomic molecules: All active electron multicentered approach

• URL: http://arxiv.org/abs/2407.19801v3
• Date: Sat, 14 Sep 2024 06:58:03 GMT
• Title: Twisted electron impact elastic cross sections of polyatomic molecules: All active electron multicentered approach
• Authors: Raul Sheldon Pinto, Rakesh Choubisa,
• Abstract summary: The target molecule is modeled using multicentered wavefunctions with the correlation consistent quadruple zeta basis set cc-pVQZ. The electron density is obtained as a function of spatial coordinates and is used to calculate the elastic form factor. Orientation averaging of the differential cross-section is performed to mimic experimental situations.
• Score: 0.0
• License: http://creativecommons.org/publicdomain/zero/1.0/
• Abstract: The methodology and computation of absolute elastic differential and integral (total) cross-sections of polyatomic molecules by twisted electron beam (Bessel Beam) impact is presented with $CO_2$ as an example. The target molecule is modeled using multicentered wavefunctions with the correlation consistent quadruple zeta basis set cc-pVQZ and optimized by the post-Hartree-Fock Coupled Cluster CCSD method. The electron density is obtained as a function of spatial coordinates and is used to calculate the elastic form factor while considering the active role of all electrons in the molecule. Coulomb direct potentials are used for the interactions of the incident beam with all electrons and nuclei in the First Born Approximation. Orientation averaging of the differential cross-section is performed to mimic experimental situations. The cross sections are calculated at intermediate energies ranging from 300eV to 1keV. The proposed methodology could be applied to any polyatomic molecule. The interactions of Bessel beams (Twisted Electron Beam) with topological charges $m_l$ = 1, 2, and 3 are analyzed. The average over-impact parameters of the differential cross-sections representing the beam's interaction with a large number of uniformly transversely distributed molecules are also studied and presented. Finally, the molecules' Integral elastic cross-section (ICS) by plane waves and twisted beams is calculated and presented.

Related papers

• The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes [0.0]
  Successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetimes (e.g. triplets) The molecular structure elements that confer this property can be found, however computational predictions are invaluable to identify structure-property relations for dye sensitizers.
  arXiv  Detail & Related papers  (2024-06-18T03:18:49Z)
• Coupled cluster theory based on quantum electrodynamics: Physical aspects of closed shell and multi-reference open shell methods [0.0]
  This work has three novelties: (i) QED interactions are obtained from a single procedure based on the radiative cluster; (ii) pair energy is determined from an extended matter cluster formalism; and (iii) additional correlation energy can be had from radiative effects and pair terms.
  arXiv  Detail & Related papers  (2024-01-12T06:08:09Z)
• Classical-trajectory model for ionizing proton-ammonia molecule collisions: the role of multiple ionization [0.0]
  We investigate differential cross sections for electron emission in fast collisions of protons with ammonia molecules. Cross sections differential in electron emission angle and energy are compared with experimental data. We find some discrepancies in the total cross sections for $q$-fold ionization between the present model and independent-atom-model calculations.
  arXiv  Detail & Related papers  (2023-09-28T00:45:20Z)
• Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer [50.24983453990065]
  We show that the cQDO model lends itself naturally to simulation on a photonic quantum computer. We calculate the binding energy curve of diatomic systems by leveraging Xanadu's Strawberry Fields photonics library. Remarkably, we find that two coupled bosonic QDOs exhibit a stable bond.
  arXiv  Detail & Related papers  (2023-06-14T14:44:12Z)
• Strong-Field Molecular Ionization Beyond The Single Active Electron Approximation [0.0]
  We study signals of the single ionization of $H$ under a strong near-infrared (NIR) four-cycle, linearly-polarized laser pulse of varying intensity. We give an interpretation of this in terms of a Resonance-Enhanced-Multiphoton Ionization (REMPI) mechanism with interfering resonances resulting from excited electronic states.
  arXiv  Detail & Related papers  (2022-09-15T09:49:14Z)
• Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer [54.44073730234714]
  We discuss results obtained with the real-time equation-of-motion CC cumulant approach. We compare the ionization potentials obtained with these methods for the valence region. We analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods.
  arXiv  Detail & Related papers  (2022-05-27T18:16:30Z)
• Stochastic Variational Approach to Small Atoms and Molecules Coupled to Quantum Field Modes [55.41644538483948]
  We present a variational calculation (SVM) of energies and wave functions of few particle systems coupled to quantum fields in cavity QED. Examples for a two-dimensional trion and confined electrons as well as for the He atom and the Hydrogen molecule are presented.
  arXiv  Detail & Related papers  (2021-08-25T13:40:42Z)
• B-Spline basis Hartree-Fock method for arbitrary central potentials: atoms, clusters and electron gas [0.0]
  An implementation of the Hartree-Fock method capable of robust convergence for well-behaved arbitrary central potentials is presented. For the Coulomb central potential, convergence patterns and energies are presented for a selection of atoms and negative ions. For the harmonically confined electron-gas problem, comparisons are made with the Thomas-Fermi method and its accurate analytical solution.
  arXiv  Detail & Related papers  (2021-08-12T16:57:21Z)
• Relativistic aspects of orbital and magnetic anisotropies in the chemical bonding and structure of lanthanide molecules [60.17174832243075]
  We study the electronic and ro-vibrational states of heavy homonuclear lanthanide Er2 and Tm2 molecules by applying state-of-the-art relativistic methods. We were able to obtain reliable spin-orbit and correlation-induced splittings between the 91 Er2 and 36 Tm2 electronic potentials dissociating to two ground-state atoms.
  arXiv  Detail & Related papers  (2021-07-06T15:34:00Z)
• $\mathcal{P}$,$\mathcal{T}$-odd effects for RaOH molecule in the excited vibrational state [77.34726150561087]
  Triatomic molecule RaOH combines the advantages of laser-coolability and the spectrum with close opposite-parity doublets. We obtain the rovibrational wave functions of RaOH in the ground electronic state and excited vibrational state using the close-coupled equations derived from the adiabatic Hamiltonian.
  arXiv  Detail & Related papers  (2020-12-15T17:08:33Z)
• Electrically tuned hyperfine spectrum in neutral Tb(II)(Cp$^{\rm{iPr5}}$)$_2$ single-molecule magnet [64.10537606150362]
  Both molecular electronic and nuclear spin levels can be used as qubits. In solid state systems with dopants, an electric field was shown to effectively change the spacing between the nuclear spin qubit levels. This hyperfine Stark effect may be useful for applications of molecular nuclear spins for quantum computing.
  arXiv  Detail & Related papers  (2020-07-31T01:48:57Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.