Gauge invariance and average excitation energy approximation in the theory of nuclear magnetic shielding |
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| Authors: | Andrzej J. Sadlej |
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| Affiliation: | Institute of Organic Chemistry , Polish Academy of Sciences , Warsaw 42, Poland |
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| Abstract: | The effects of three-body non-additivities on the most stable structures of Ar+ n (3 ≤ n ≤ 27) clusters have been investigated in an extended diatomics-in-molecules (DIM) approach. Non-additive interaction terms for both the neutral and the ionic trimer have been included explicitly in the DIM Hamiltonian. Structural rearrangement is observed for a number of cluster sizes due to induced dipole—induced dipole interactions. |
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