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- W2000359194 abstract "Born–Oppenheimer electronic surfaces for NaArn clusters are calculated using simulated annealing with a floating Gaussian basis set. The electronic energy levels are obtained during a molecular dynamics simulation of nuclear motion. Classical dynamics is used to search for local minima of the cluster potential energy surface. Results are presented for NaArn, n=1, 2, 3, 4, and for two large clusters, NaAr20 and NaAr24. Predictions of vertical transition energies of the cluster solvated sodium atom are given. The blueshifted transition frequencies for NaAr20 and NaAr24, clusters in which the metal atom is densely surrounded by rare gas solvent, are comparable to the largest sodium blueshifts observed in argon matrix spectra." @default.
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- W2000359194 date "1990-11-15" @default.
- W2000359194 modified "2023-09-27" @default.
- W2000359194 title "Electronic energy shifts of a sodium atom in argon clusters by simulated annealing" @default.
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- W2000359194 doi "https://doi.org/10.1063/1.459442" @default.
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