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Related Concept Videos

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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Group Polarization01:01

Group Polarization

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Group polarization is the strengthening of an original group attitude following the discussion of views within a group (Teger & Pruitt, 1967). That is, if a group initially favors a viewpoint, after discussion the group consensus is likely a stronger endorsement of the viewpoint. Conversely, if the group was initially opposed to a viewpoint, group discussion would likely lead to stronger opposition.
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Dielectric Polarization in a Capacitor01:31

Dielectric Polarization in a Capacitor

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The presence of a dielectric medium in a capacitor not only changes the voltage and capacitance but also affects the electric field. In general, dielectrics can be of two types: polar and nonpolar. In a polar dielectric, the positive and negative charges in the molecules are separated by a distance and hence have a permanent dipole moment. In contrast, no such charge separation exists in a nonpolar dielectric, however the nonpolar molecules get polarized in the presence of an external electric...
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Induced Electric Dipoles01:28

Induced Electric Dipoles

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A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
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Electric Dipoles and Dipole Moment01:30

Electric Dipoles and Dipole Moment

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Consider two charges of equal magnitude but opposite signs. If they cannot be separated by an external electric field, the system is called a permanent dipole. For example, the water molecule is a dipole, making it a good solvent.
Theoretically, studying electric dipoles leads to understanding why the resultant electric forces around us are weak. Since electric forces are strong, remnant net charges are rare. Hence, the interaction between dipoles helps us understand electrical interactions in...
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Susceptibility, Permittivity and Dielectric Constant01:26

Susceptibility, Permittivity and Dielectric Constant

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When placed in an external electric field, a dielectric material gets polarized. The charge density in the dielectric material is given by the sum of the bound and free charge densities, while the total charge density can also be written in terms of the total electric field. The bound charge density can be measured in terms of polarization, leading to the relationship between electric displacement and polarization.
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A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference
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Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks.

Joel Creutzberg1, Erik D Hedegård1,2

  • 1Division of Theoretical Chemistry, Lund University, SE-223 62 Lund, Sweden.

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|May 13, 2022
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New polarizable embedding methods (PE) with the complex polarization propagator (CPP) accurately model solvent effects on UV-vis and X-ray atomic absorption spectra for complex systems.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Spectroscopy

Background:

  • Modeling spectroscopy for complex systems with high density of states is challenging.
  • Polarizable embedding (PE) methods combined with the complex polarization propagator (CPP) offer a promising approach.

Purpose of the Study:

  • To derive and implement the CPP within four-component (4c) and exact-two-component (X2C) PE frameworks.
  • To assess the solvent effects on UV-vis and X-ray atomic absorption spectra (XAS) of transition metal complexes.

Main Methods:

  • Developed PE-4c-CPP and PE-X2C-CPP methods.
  • Applied methods to [Rh(H2O)6]3+ and [Ir(H2O)6]3+ in aqueous solution.
  • Estimated solvent effects on UV-vis and XAS spectra, and UV-vis spectra of a platinum complex.

Main Results:

  • Solvent effects significantly alter UV-vis and XAS spectra compared to vacuum calculations.
  • PE-X2C-CPP accurately reproduces solvent effects predicted by the more computationally intensive PE-4c-CPP.
  • The inclusion of the chemical environment is crucial for accurate spectral predictions.

Conclusions:

  • The developed PE-4c-CPP and PE-X2C-CPP methods are effective for modeling solvent effects in spectroscopy.
  • The X2C approximation provides a computationally efficient yet accurate alternative to 4c calculations for these systems.
  • Accurate spectral modeling necessitates considering the influence of the surrounding environment.