Nodal surfaces of the wave functions of the hydrogen molecule in the triplet state (3)Sigma(u) (+)статья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:For molecular hydrogen in the triplet state (3)Sigma(u) (+), the nodal surfaces of the wave function corresponding to the minimum basis set of Slater orbitals in the Hartree-Fock approximation and those of the wave function used in calculations by the diffusion quantum Monte Carlo method were plotted and analyzed. Taking account of the condition for antisymmetrical wave function of the triplet state (3) S of He atom, the Hartree-Fock approximation in the minimum basis set of one-electron orbitals is inappropriate for a priori determination of the nodal surfaces of many-electron wave functions (MWF). An MWF quantum chemical method developed by the authors is outlined. The alternative nodal surfaces for H-2 ((3)Sigma(u) (+)) a priori specified in this method are presented.