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Microhydration shell structure in Cl2*-.nH2O clusters: A theoretical study.

A K Pathak1, T Mukherjee, D K Maity

  • 1Radiation and Photochemistry Division, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400085, India.

The Journal of Chemical Physics
|September 1, 2006
PubMed
Summary
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This study reveals that hydrated Cl2*- clusters prefer interwater hydrogen bonding for stability. The primary hydration number of Cl2*- is determined to be six, influencing electronic properties and vibrational spectra.

Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Quantum Chemistry

Background:

  • The electronic properties and structural behavior of hydrated radical anions are crucial for understanding chemical reactions in solution.
  • Investigating the hydration of the Cl2*- dimer radical anion provides insights into ion-molecule interactions and hydrogen bonding networks.

Purpose of the Study:

  • To investigate the structure and electronic properties of hydrated Cl2*- clusters (Cl2*-.nH2O, n=1-7).
  • To determine the preferred binding modes of water molecules and the primary hydration number of the Cl2*- anion.
  • To analyze the impact of hydration on the electronic structure and vibrational spectra of the Cl2*- cluster.

Main Methods:

  • Utilizing a nonlocal density functional (Becke's half and half hybrid) with a 6-311++G(d,p) basis set for calculations.

Related Experiment Videos

  • Performing geometry optimizations without symmetry restrictions to identify minimum energy structures (conformers).
  • Calculating interaction energies, vertical detachment energies, and vibrational frequencies.

    • Main Results:

    • Interwater hydrogen bonding networks are more stable than direct ion-molecule interactions for n >= 2.
    • The primary hydration number of Cl2*- is identified as 6, with up to four water molecules in the interwater network.
    • Electronic properties show saturation at n=6, while solvation energy increases with hydration number.
    • Hydration significantly shifts vibrational modes, with distinct IR spectral differences observed from hexa- to heptahydrated clusters.

    Conclusions:

    • Hydration significantly influences the structure and stability of the Cl2*- radical anion.
    • The study elucidates the competition between direct anion-water and interwater hydrogen bonding.
    • Computational results provide a detailed understanding of the electronic and vibrational characteristics of hydrated Cl2*- clusters.