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Electron Detachment and Subsequent Structural Changes of Water Clusters.

Susanta Das1, Turbasu Sengupta1, Achintya Kumar Dutta1

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

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Summary

A new cost-effective computational method, EOMIP-CCSD(2), accurately calculates ionization potentials for water clusters. This method offers a reliable and affordable approach for studying molecular clusters.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Accurate calculation of ionization potentials is crucial for understanding molecular behavior.
  • Existing high-accuracy methods like CCSD(T) are computationally expensive for larger systems.
  • Developing cost-effective yet accurate methods is essential for studying molecular clusters.

Purpose of the Study:

  • To introduce and validate a new computational method, Equation of Motion Ion-Pair Coupled Cluster with Second-Order Perturbation (EOMIP-CCSD(2)), for calculating ionization potentials.
  • To investigate vertical and adiabatic ionization potentials and ionization-induced structural changes in water clusters.
  • To compare the performance of EOMIP-CCSD(2) with established methods like CCSD(T), CASPT2, and MP2, and to evaluate Density Functional Theory (DFT) functionals.

Main Methods:

  • Utilized the EOMIP-CCSD(2) method to compute vertical and adiabatic ionization potentials of water clusters.
  • Performed comparative studies with coupled cluster singles and doubles (CCSD(T)), Complete Active Space Second-Order Perturbation Theory (CASPT2), and Møller-Plesset perturbation theory (MP2) methods.
  • Assessed various DFT functionals for their accuracy in predicting ionization energies of water clusters.

Main Results:

  • EOMIP-CCSD(2) demonstrated accuracy comparable to the CCSD(T) method but at a significantly lower computational cost.
  • The method exhibits moderate N(5) scaling and low storage requirements, making it feasible for larger molecules and clusters.
  • Identified reliable DFT functionals for benchmarking ionization energy calculations of water clusters.

Conclusions:

  • EOMIP-CCSD(2) is established as an authentic and reliable computational method for studying the ionization energy of molecular clusters.
  • The method provides a cost-effective alternative for high-accuracy electronic structure calculations.
  • The study offers valuable insights into the ionization properties of water clusters and provides benchmarks for future theoretical investigations.