Asymptotic exchange energy of heteronuclear dimers.
Asymptotic exchange energy of heteronuclear dimers.
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DOI：
10.1021/jp2010925
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发表时间：
2011-06
期刊：
影响因子：
--
通讯作者：
Yi Cl;Tan Kt;Green Wg
中科院分区：
文献类型：
--
作者：
Yi Cl;Tan Kt;Green Wg
A simple expression for the asymptotic exchange energy of heteronuclear dimers is derived from the surface integral method. A five-dimensional hypersurface, consisting of all spherical surfaces centered at the nucleus of the atom with higher ionization energy, more appropriate for the case where the two atoms have different ionization energies, is used in the surface integral. All integrals are carried out analytically. Compared with the exchange energy of Smirnov and Chibisov, which is also obtained from the surface integral method with a hypersurface consisting of all infinite planes perpendicular to the internuclear axis, the present result is much simpler. The exchange energies of alkali hydrides are computed as an illustration. It is shown that the present method and the method of Smirnov and Chibisov are complementary to each other.
