One‐electron pseudopotential calculations of electronic properties of NaArn: Low‐energy isomers and absorption spectra

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AbstractWe present a calculation of geometric structures and optical transitions in NaArn clusters. The energy of the system in its ground state is described using additive potentials with VNa‐Ar and VAr‐Ar representing the pair interactions. To find the geometry of the lowest‐energy isomers of NaArn clusters, we use the so‐called basin‐hopping method. The electronic structure of the metal valence electrons in the environment of the rare gas atoms is determined via a procedure close to the ab initio methodology involving e‐Na+ and e‐Ar semilocal pseudopotentials complemented by core polarization operators. The results shows that the absorption spectral features are sensitive to isomer structure. It is clearly the case for transitions close to the 3p levels of Na, which are distorted by the cluster environment. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004