In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states. This can occur when an approximate orbital-based wave function is represented in an unrestricted form – that is, when the spatial parts of α and β spin-orbitals are permitted to differ. Approximate wave functions with a high degree of spin contamination are undesirable. In particular, they are not eigenfunctions of the total spin-squared operator, Ŝ2, but can formally be expanded in terms of pure spin states of higher multiplicities (the contaminants).
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In computational chemistry, spincontamination is the artificial mixing of different electronic spin-states. This can occur when an approximate orbital-based...
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external referencing, this method allows referencing without sample contamination. If field/frequency locking via the 2H signal of the deuterated solvent...
such as platinum in a highly specialized mining operation. No drug-lab contamination was found at the laboratory site and a member of the DOE's Hazardous...
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of multiple environmental cases, including the largest environmental contamination settlement in American history - the 2014 settlement related to the...
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