Electronic spectra of NaAr4 and NaAr6: Isomerization and melting

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Abstract
Absorption spectra of a sodium atom chromophore clustered with four or six argon atoms are calculated as a function of temperature. Certain spectral features are sensitive to isomerization and phase transitions, particularly the peak which arises from transitions to the middle of the three sodium 3P levels distorted by the cluster environment. Nonlocal pseudopotentials for the sodium core and argon solvent are used to reduce the electronic problem to that of one valence electron. Ground and excited Born–Oppenheimer states of the sodium chromophore are obtained during a molecular dynamics simulation via simulated annealing. Implications of our results for more complicated experiments are also discussed.