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spin-polarized (open shell) singlet state, spin-polarized triplet state and spin- unpolarized (close shell) singlet state
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spin-polarized (open shell) singlet state:
(sigma_g)a (sigma_u)b --> 1Sigma_u

spin-polarized triplet state:
(sigma_g)a (sigma_u)a --> 3Sigma_u

spin- unpolarized (close shell) singlet state:
(sigma_g)ab (sigma_u)0 --> 1Sigma_g
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spin-polarized (open shell) singlet state:

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spin-polarized triplet state:
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spin-polarized (close shell) singlet state:
   
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[ Last edited by yjcmwgk on 2010-1-13 at 15:25 ]
Simpler, stronger, more tolerant
3Â¥2010-01-13 04:45:15
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