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Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and reduce chemical noise during analyte detection. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called...
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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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The quadrupole mass analyzer consists of four cylindrical metal rods arranged in a diamond carrying a DC voltage and a radio-frequency AC voltage. The motion of ions through the quadrupole depends on the field strength, causing only ions of a certain m/z to resonate successfully and strike the detector at a given field strength. Though the transmission rate for these analyzers is high, the exact elemental composition of the sample is not determined because of low resolution; however, they are...
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The mass analyzer is a crucial component of the mass spectrometer. In the ionization chamber, the vaporized sample is bombarded with a high-energy electron beam to generate a radical cation and further fragment into neutral molecules, radicals, and cations. A series of negatively charged accelerator plates accelerate the cations into the mass analyzer. The mass analyzer separates ions according to their mass-to-charge (m/z) ratios and then directs them to the detector. The common types of mass...
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Tetrahedral Complexes
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Spatial Separation of Molecular Conformers and Clusters
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Toward more robust tuned range-separated DFT for heavy-element clusters.

Guangyi Liang1,2, Rundong Zhao3, Z J Ding1,4

  • 1Department of Physics, University of Science and Technology of China, Hefei 230026, Anhui, People's Republic of China.

The Journal of Chemical Physics
|May 4, 2026
PubMed
Summary
This summary is machine-generated.

Range-separated hybrid (RSH) functionals show instability for metal cluster calculations. This study identifies the causes and proposes a robust tuning workflow for accurate frequency-dependent response properties.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Range-separated hybrid (RSH) density functionals are crucial for excited-state and response-property calculations.
  • Tuned RSH variants often exhibit numerical instability and poor reproducibility, especially for systems with small energy gaps.

Purpose of the Study:

  • To analyze the origin of instability in tuned RSH calculations for heavy-element clusters.
  • To develop a more robust tuning workflow for improved accuracy and reproducibility.

Main Methods:

  • Case study using gold clusters (Au5V, Au4, Au8) as representative examples.
  • Analysis of tuning strategies and treatment of spin multiplicity.
  • Introduction of cross-functional robustness as a reliability criterion.

Main Results:

  • Instability is linked to underconstrained tuning and spin multiplicity treatment.
  • A new, more robust tuning workflow is established.
  • Cross-functional robustness provides a practical reliability assessment.

Conclusions:

  • The developed workflow enhances the reliability of frequency-dependent response calculations for heavy-element clusters.
  • Provides practical guidance for applying tuned RSH methods to complex systems with dense frontier manifolds.