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A Non-Atom-Based Orbital Basis Set For Small Sodium Clusters, Melissa R. Prince, Randall W. Hall
A Non-Atom-Based Orbital Basis Set For Small Sodium Clusters, Melissa R. Prince, Randall W. Hall
Randall W. Hall
The electronic structure of small sodium clusters is investigated using a basis set motivated by path integral Monte Carlo calculations. The goal of this study is to develop a small basis set that can be used to study large sodium clusters. Past and present path integral calculations suggest that the correlated electronic wave function is characterized by electron density located between several atoms, rather than on the atoms. This is in agreement with previous quantum chemical and density functional calculations, which find the total electron density has maxima in the same locations. A basis set used in previous quantum chemical …