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Other orbital effects, e.g., polarization, are also included in the coefficients.
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note
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Hereafter, the prime denotes the transformed orbitals and the quantifies defined for those orbitals.
-
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89
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0012190707
-
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note
-
3 in each type of interaction, but the defect in the third layer has been shown to have little influence on the results of present analysis. This method can be extended in a straightforward manner to the interactions between closed-shells and open-shells and between two open-shells by carrying out the orbital transformations on the α spin part and on the β spin part, separately.
-
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-
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90
-
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0012156819
-
-
note
-
The participation of the 5d AOs into the interaction orbitals of the Au surface is small, the square of coefficient being calculated to be less than 1/10 of that of the 6s AOs at the reaction centers.
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