Abstract
AbstractThe open‐shell coupled‐cluster method is used to calculate the potential functions of the five lowest states of Na2, at internuclear separation of 3.5 bohr ≤ R ≤ 10 bohr, with an 80—function contracted Gaussian basis. The usual complete model space calculation diverges, and a general, incomplete model space is used. Core (2s, 2p) correlation plays an important role. Very good agreement with experimentally known molecular constants is obtained when the 2s, 2p, and 3s electrons are correlated.
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