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Atomic Absorption Spectroscopy: Interference

Atomic Absorption Spectroscopy: Interference

Interference leads to systematic error in atomic absorption (AA) measurements by enhancing or diminishing the analytical signal or the background. These interferences can be grouped into three main categories: spectral interference, chemical interference, and physical interference.
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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.
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An Introduction to Processing, Fitting, and Interpreting Transient Absorption Data

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Published on: February 16, 2024

AutoSTOP-RT-TDDFT: Adaptive and Selected Real-Time Time-Dependent Density Functional Theory for Simulation of X-Ray

Linfeng Ye¹, Hao Wang¹, Yong Zhang¹

¹Qingdao Institute for Theoretical and Computational Sciences, Center for Optical Research and Engineering, Shandong University, Qingdao, Shandong, China.

Journal of Computational Chemistry

|June 22, 2026

Summary

This summary is machine-generated.

This study enhances real-time time-dependent density functional theory (RT-TDDFT) simulations for X-ray absorptions (XAS). The improved AutoSTOP algorithm automatically determines simulation parameters and selects active orbitals, enabling efficient and accurate calculations for K- and L-edge XAS.

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Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

Area of Science:

Computational Chemistry
Quantum Chemistry
Spectroscopy

Background:

Real-time time-dependent density functional theory (RT-TDDFT) is crucial for simulating X-ray absorption spectra (XAS).
Accurate determination of simulation parameters like propagator (P), step size (S), and total time (T) is essential for reliable RT-TDDFT calculations.
Previous methods required manual parameter selection, limiting applicability.

Purpose of the Study:

To improve the automated determination of simulation parameters (AutoPST) for RT-TDDFT/XAS.
To develop an automated orbital selection scheme (AutoSTOP) for enhanced computational efficiency and accuracy.
To extend RT-TDDFT methods for calculating L2 and L3 XAS spectra, including spin-orbit couplings.

Main Methods:

Established a universal bivariate linear relation for predicting time steps for K- and L-edge XAS.
Introduced an automated scheme to select active core and virtual canonical molecular orbitals (CMOs).
Utilized a weak spin-dependent external field to obtain singlet and triplet core excited states, followed by spin-orbit coupling calculations.

Main Results:

The improved AutoPST algorithm accurately predicts time steps for K- and L-edge XAS with desired spectral accuracy.
The AutoSTOP scheme efficiently selects relevant CMOs, significantly reducing computational cost, especially for large molecules.
Singlet and triplet states were obtained, and spin-orbit couplings were calculated, enabling accurate L2 and L3 XAS spectra prediction.

Conclusions:

The AutoSTOP algorithm provides an efficient and accurate method for RT-TDDFT/XAS simulations across various chemical systems.
This advancement extends the applicability of RT-TDDFT to complex systems and enables precise calculation of L-edge spectra.
The study offers a robust framework for advancing theoretical spectroscopy and computational materials science.