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Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

4.8K
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.
4.8K
Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

2.9K
Atomic spectroscopy is a vital tool in elemental analysis, both qualitatively and quantitatively. It can be broadly divided into optical spectroscopy, mass spectroscopy, and X-ray spectroscopy methods. The optical spectroscopic methods are atomic absorption spectroscopy (AAS), atomic emission spectroscopy (AES), and atomic fluorescence spectroscopy (AFS). The first step in all three methods is atomization, where the solid, liquid, or solution-phase samples are converted into gas-phase atoms and...
2.9K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.1K
Crystal Field Theory
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...
31.1K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

3.0K
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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Atomic Absorption Spectroscopy: Atomization Methods01:25

Atomic Absorption Spectroscopy: Atomization Methods

1.6K
Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
1.6K
Atomic Absorption Spectroscopy: Overview01:27

Atomic Absorption Spectroscopy: Overview

3.7K
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...
3.7K

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関連する実験動画

Updated: Feb 19, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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K-エッジX線吸収スペクトルの計算のための密度関数理論によるターゲット状態最適化.

Hong Zhu1,2, Yangyi Lu2, Jiali Gao1,2,3

  • 1School of Chemical Biology and Biotechnology, Peking University Shenzhen Graduate School, Shenzhen 518055, China.

Journal of chemical theory and computation
|February 17, 2026
PubMed
まとめ
この要約は機械生成です。

ターゲット状態最適化密度関数理論 (TSO-DFT) は,軌道緩解を考慮して分子K-エッジX線吸収スペクトル (XAS) を正確に予測します. この方法は,eV未満の精度を提供し,コア刺激のための時間依存密度関数理論を上回ります.

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Last Updated: Feb 19, 2026

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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
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科学分野:

  • コンピューティング・ケミストリー
  • 量子化学とは,量子化学である.
  • スペクトル顕微鏡検査です.

背景:

  • 時間依存密度関数理論 (TDDFT) は,分子X線吸収スペクトル (XAS) のコア興奮エネルギーを10 eV以上過小評価することが多い.
  • 核刺激の正確な予測は,分子電子構造の理解に不可欠です.

研究 の 目的:

  • 分子K-エッジX線吸収スペクトル (XAS) の予測のためのターゲット状態最適化密度関数理論 (TSO-DFT) の性能を評価する.
  • TSO-DFTの軌道リラックス効果を捕捉する能力を実証し,コア興奮エネルギー予測の精度を向上させる.

主な方法:

  • TSO-DFTの適用は,CO2,N2O,カルボニル化合物,およびラジカルを含む様々な分子に対するK-エッジXASを計算する.
  • TSO-DFTを使用したポルフィリンに対する角度依存のXASとウラニルイオンに対する極化XASの予測.

主要な成果:

  • TSO-DFTは,コア興奮エネルギーを予測する際にサブ電子電圧の精度を達成し,TDDFTを大幅に改善します.
  • この方法は,多様な分子システムの主要なスペクトル特性とコア興奮エネルギーを成功裏に予測します.
  • 計算されたXASスペクトルは,実験データと優れた一致を示し,電子構造の変化の洞察を提供します.

結論:

  • TSO-DFTは,分子X線吸収スペクトルの研究のための非常に正確で有望な計算方法です.
  • TSO-DFTメソッドは,無料のQbicsソフトウェアパッケージを通してアクセスできます.