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Electromotive force (EMF) measurements have a broad range of applications in various fields, including chemistry and physics. The electrochemical series, an arrangement of elements in order of their standard electrode potentials, can be determined through EMF measurements. Elements with lower standard potentials can reduce ions of elements with higher standard potentials.The standard cell potential, E°, allows for the calculation of the standard reaction Gibbs energy, ΔG°, and...
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Updated: Mar 30, 2026

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
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EOMIP-CCSD(2)*: an efficient method for the calculation of ionization potentials.

Achintya Kumar Dutta1, Nayana Vaval1, Sourav Pal1

  • 1Physical Chemistry Division, CSIR-National Chemical Laboratory , Pune-411008, India.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary

A new EOMIP-CCSD(2)* method offers accurate ionization potential (IP) calculations, improving upon existing approximations. This computationally efficient approach correctly estimates properties for challenging double radicals and core ionizations.

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Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Electronic Structure Theory

Background:

  • The Equation-of-Motion Ionization Potential Coupled Cluster (EOMIP-CC) method is crucial for calculating ionization potentials.
  • Existing approximations like EOMIP-CCSD(2) can overestimate ionization potential values.
  • Accurate computational methods are needed for studying complex molecular systems, including double radicals.

Purpose of the Study:

  • To develop a novel, computationally efficient approximation within the EOMIP-CC framework.
  • To address the overestimation of ionization potentials observed in previous methods.
  • To accurately predict properties of challenging systems like double radicals and core ionizations.

Main Methods:

  • Development of the EOMIP-CCSD(2)* method based on perturbative truncation of the similarity transformed effective Hamiltonian matrix.
  • The new method features noniterative N(6) scaling and reduced storage requirements compared to EOMIP-CCSD.
  • Validation against experimental ionization potential values and comparison with the CCSD(T) method.

Main Results:

  • The EOMIP-CCSD(2)* method demonstrates excellent agreement with experimental ionization potential values, correcting overestimations from EOMIP-CCSD(2).
  • Accurate estimations of geometry and IR frequencies for double radicals were achieved, comparable to CCSD(T) but with lower computational cost.
  • The method shows robust performance for core ionization and satellite IPs, where EOMIP-CCSD(2) fails.

Conclusions:

  • The EOMIP-CCSD(2)* method provides a significant advancement in accurately and efficiently calculating ionization potentials.
  • This new approximation is highly effective for a range of systems, including those previously problematic for other methods.
  • The EOMIP-CCSD(2)* method offers a computationally viable alternative for high-accuracy electronic structure calculations.