Heteroisotopic Molecular Behavior. the Valence-Bond Theory of the Positronium Hydride
Brazilian Journal of Physics, vol. 34, no. 3B, September, 2004 1197 Heteroisotopic molecular behavior. The Valence-Bond Theory of the Positronium Hydride Fl´avia Rolim, Tathiana Moreira, and Jos´e R. Mohallem Laborat´orio de Atomos´ e Mol´eculas Especiais, Departamento F´ısica, ICEx, Universidade Federal de Minas Gerais, PO Box 702, 30123-970, Belo Horizonte, MG, Brazil Received on 10 December, 2003 We develop an adiabatic valence-bond theory of the positronium hydride, HPs, as a heteroisotopic diatomic molecule. Typical heteronuclear ionic behaviour comes out at bonding distances, yielded just by finite nuclear mass effects, but some interesting new features appears for short distances as well. 1 Introduction hydride, HPs (H=H+e− + Ps=e+e−), which can be seen as an extreme homonuclear but heteroisotopic isotopomer of In theory of diatomic molecules, the concepts of homo and H2. The large difference between the proton and positron hetero nuclearity have been developed in a natural way, to masses yields a considerable asymmetry, that stimulates us recognize whether a molecule is made up of equal or dif- to investigate how it affects the electronic distribution, in ferent atoms, respectively. Since atoms differ from each comparison with the common heteronuclear case (which other by their atomic charge Z, which is contained in the we call here the Z − M analogy). As a matter of fact, potential energy part of the Hamiltonian operator, the Born- Saito [8] has already pointed out that the electronic den- Oppenheimer (BO) theory of molecules [1], based on a sity of HPs, obtained from four-body correlated calcula- clamped-nuclei electronic Hamiltonian, is sufficient to ac- tions, shows a visual approximate molecular behavior, but count for these features and to explore all the consequences this kind of approach can give no further structural details, of point group symmetries displayed by the electronic wave- however.
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