Microsolvation of the CN radical and anion
Bloom, Jacob Walter Goldstein
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A theoretical study of microsolvated CN radical and anion with water has been carried out. CN anion has long held the interest of chemists as a pseudohalide. CN radical and water are of interest to both astrophysics and biochemistry. A theoretical study of the microsolvated system should prove useful in future studies. Furthermore, this work illustrates the competition between hydrogen bonding and electrostatic non-covalent interactions. This study benchmarks density functional theory results for the zero and one water cases of both the radical and anion against focal point analysis. Further benchmark of the vertical detachment energies of the anion systems to experiment is also shown. The density functional theory is carried out through the four water case. Hydration energies, frequencies, dipole moments, and vertical and adiabatic electron affinities were computed for both the radical and anion systems.