Energetics of diatomic transition metal sulfides ScS to FeS with diffusion quantum Monte Carlo
1Institut für Physikalische Chemie, RWTH Aachen University, Landoltweg 2, 52223 Aachen, Germany.
Abstract:
The diatomic transition metal sulfides ScS to FeS are investigated by means of diffusion quantum Monte Carlo (DMC). New soft pseudopotentials are compared to the standard Stuttgart pseudopotentials in terms of efficiency. The DMC results obtained for the dissociation energies with both kinds of pseudopotentials are compared with previous results from other groups. DMC shows a higher overall accuracy than both B3LYP and CCSD(T). Furthermore, ionization energies are calculated with bond lengths optimized at the BP86 and DMC level of theory and compared to previous B3LYP results.
More Related Videos
06:53Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
08:12Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures
Published on: December 5, 2015
Related Concept Videos
02:42Valence Bond Theory
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.
01:12Fermi Level Dynamics
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
02:44The Born-Haber Cycle
02:54Trends in Lattice Energy: Ion Size and Charge