Potential energy surface for the ligand
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Chizuru Muguruma; Nobuaki Koga; Kazuo Kitaura; Keiji Morokuma
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Article
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1994
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Elsevier Science
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English
โ 345 KB
The analytical potential energy function for interaction of [PI(NH3)3] 2+, El-, and H20 to describe the ligand substitution reaction has been determined. A large repulsive three-body interaction in the strongly interacting region, which has to be added to the sum of two-body potential functions to r