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Molecular shape effects and quantum theory

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Abstract

Certain features of the chemist's molecular structure model, viz. “size” and “shape”, are retrieved even in the best non-adiabatic variational calculations thus far carried out for ground states of H +2 and H2. Those features do not conflict with the full symmetry of exact molecular eigenstates, once they are properly understood as correlation effects.

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Ribeiro Tostes, J.G. Molecular shape effects and quantum theory. Theoret. Chim. Acta 59, 229–235 (1981). https://doi.org/10.1007/BF00551352

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