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Article

Absorption Spectra and Geometries of Ar_N^⁺ (N = 30−60)^†

José A. Gascón^‡ and Randall W. Hall*^§

Departments of Chemistry and Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803

J. Phys. Chem. B, 2001, 105 (28), pp 6579–6582

DOI: 10.1021/jp0100102

Publication Date (Web): May 9, 2001

†

Part of the special issue “Bruce Berne Festschrift”.

‡

Department of Chemistry. E-mail: jgascon@lsu.edu.

Corresponding author. Phone: (225)578-3472. Fax: (225)578-3458. E-mail: rhall@lsu.edu.

Departments of Chemistry and Physics and Astronomy.

Abstract

We report finite temperature simulations of (N = 30−60) using a semiempirical model Hamiltonian. We calculate the photoabsorption spectra and analyze the charge distribution in both ground and excited states. The maximum photoabsorption wavelength for this set of clusters is in good agreement with experimental data. We analyze the average position of the atoms and the finite temperature distribution of the positive charge over the cluster. We find the charge localized on three atoms in the ground state and over the first two solvation spheres in the excited states. The extent of delocalization in the excited states can be correlated with the shift in the maximum photoabsorption wavelength.