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Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview01:02

Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview

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Ultraviolet–visible (UV–visible or UV–Vis) spectroscopy is an analytical technique that investigates the interaction between matter and UV–Vis light within the electromagnetic spectrum. This method is widely used for its versatility, simplicity, and relatively quick data acquisition, making it valuable for both qualitative and quantitative analysis. When UV–Vis radiation passes through a material,  molecules absorb light depending on the energy required for...
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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

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UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given...
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Atomic Absorption Spectroscopy: Overview01:27

Atomic Absorption Spectroscopy: Overview

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Atomic absorption spectroscopy (AAS) is a technique used to analyze elements by measuring electromagnetic radiation (EMR) absorbed by atoms, which causes them to transition to a higher-energy orbit. The most crucial step in AAS is atomization, where the analyte is converted into gas-phase atoms, typically through a flame or furnace. Some of these atoms become thermally excited in the flame, while most remain in the ground state.
When irradiated by EMR of a particular wavelength, these...
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Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

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Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
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UV–Vis Spectrometers01:14

UV–Vis Spectrometers

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The absorbance of UV and visible (UV–visible) radiations is measured using a UV–visible spectrophotometer. Deuterium lamps, which emit UV radiation, and tungsten lamps, which produce radiation in the visible region, are used as light sources in UV–visible spectrophotometers. A monochromator or prism is used for diffraction grating, i.e., to split the incoming radiation into different wavelengths. A system of slits is used to focus the desired wavelength on the sample cell.
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Updated: Sep 22, 2025

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Advances in the OCEAN-3 spectroscopy package.

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Summary

The OCEAN code efficiently calculates electronic spectra using the Bethe-Salpeter equation. It offers enhanced capabilities for material property prediction, including optical absorption and X-ray scattering.

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Area of Science:

  • Computational materials science
  • Quantum chemistry
  • Condensed matter physics

Background:

  • The Bethe-Salpeter equation (BSE) is a key theoretical tool for accurately describing electronic excitations in materials.
  • Existing computational codes for BSE calculations often require extensive input and lack flexibility.
  • Accurate prediction of material spectra is crucial for understanding and designing new materials.

Purpose of the Study:

  • To review the OCEAN code for calculating electronic spectra using the Bethe-Salpeter equation.
  • To detail improvements in usability, including reduced input requirements and enhanced default behavior.
  • To highlight new functionalities for more realistic spectral simulations.

Main Methods:

  • The OCEAN code utilizes a plane-wave, pseudopotential, density-functional theory (DFT) framework.
  • It calculates various spectroscopic properties, including optical absorption and X-ray spectroscopies (XAS, RIXS).
  • The code incorporates advanced features like final-state broadening, finite-temperature effects, and flexible DFT potentials.

Main Results:

  • OCEAN simplifies the calculation of valence- and core-level spectra.
  • New capabilities allow for more accurate simulations by including broadening and temperature effects.
  • The code demonstrates successful application to systems up to 7 nm³.

Conclusions:

  • The OCEAN code provides a powerful and flexible tool for electronic structure calculations.
  • Improvements enhance its accessibility and applicability to a wider range of materials and conditions.
  • OCEAN facilitates the accurate prediction of material optical and X-ray spectra.