Abstract
We have used nuclear coordinate scalings to treat the problem of forces in molecular systems in such a way that nuclei are quantum mechanically described throughout. We first examined the case in which only one of the nuclei is considered to occupy successive fixed positions. We have shown that the force acting on such a nucleus can be exactly described in terms of an electrostatic field which results from the electronic charge density and from the nuclear charge density of all other nuclei. We propose a definition of the force acting on a nucleus which remains valid when all the nuclei in the molecule are quantum mechanically described and we examined modifications of the Berlin’s binding and antibinding regions due to the effect of quantum motion of the nuclei. Thus, we describe the effect of nuclear motion on chemical binding.
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