Quantum-chemical and empirical calculati
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G. Peinel; H. Frischleder; H. Binder
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Article
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1983
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Elsevier Science
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English
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Using 1-6-12 empirical functions with a solvent-averaged electrostatic contribution qrqj/e (rlj)ร rtj and electrostatic potentials from CNDO-type wavefunctions, the development of specific interactions of ions visualized by the molecular electrostatic potential of PO4-group containing molecules was