Spin contamination

D)

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Published in Ram K. Gupta, Sanjay R. Mishra, Tuan Anh Nguyen, Fundamentals of Low Dimensional Magnets, 2023

Satadal Paul

Now, since spin contamination is negligible in the high spin state, from Eq 10, S^2UHF2S+1≅S^2PUHF2S+1=SS+1

New Y-shaped structures of tetra-gold cation clusters stabilised by absorption of oxygen molecules

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Published in Molecular Physics, 2021

Chao-Yong Mang, Cai-Ping Liu, Ke-Chen Wu

Spin contamination occurs when an approximate wave function is unrestricted due to the artificial mixing of different electronic spin-states. Such an approximate wave function is not Eigen function of the total spin-squared operator (Ŝ2). According to the electro-magnetic theory [17], the expectation value of Ŝ2 for an unrestricted orbital wave function reads Nβ is the electron number of β-spin. The sum of the last two terms is a nice estimation to spin contamination (C),

Spin contamination

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D)

New Y-shaped structures of tetra-gold cation clusters stabilised by absorption of oxygen molecules