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Journal of Physical Chemistry A, Vol.106, No.17, 4443-4446, 2002
Estimating molecular electronic chemical potential and hardness from fragments' addition schemes
A new scheme for the estimation of aggregate chemical potential and hardness is introduced and compared with the results of ab initio calculations for the aggregates as well as with the results obtained by employing various other combination schemes. Numerical results show that this new scheme provides better estimates of electronic chemical potential as well as comparable results for hardness with other addition schemes.