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首页> 外文期刊>journal of chemical physics >The spinhyphen;optimized SCF general spin orbitals. II. The 2thinsp;2Sand 2thinsp;2Pstates of the lithium atom
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The spinhyphen;optimized SCF general spin orbitals. II. The 2thinsp;2Sand 2thinsp;2Pstates of the lithium atom

机译:The spinhyphen;optimized SCF general spin orbitals. II. The 2thinsp;2Sand 2thinsp;2Pstates of the lithium atom

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摘要

The spinhyphen;optimized SCF generalhyphen;spinndash;orbital (SOndash;SCFndash;GSO) method, which has previously been proposed by us, is applied to the 2thinsp;2Sand 2thinsp;2Pstates of a lithium atom. The energies obtained are minus;7.448522 and minus;7.381053 hartree, respectively, which account for as much as 99.7percnt; (2thinsp;2S) and and 97.7percnt; (2thinsp;2P) of the radial limits of electron correlation. However, the Fermi contact terms calculated lsqb;2.750 (2thinsp;2S) and minus;0.1953 (2thinsp;2P)rsqb; are not necessarily improvements over the values obtained by hithertohyphen;known orbital theories. This latter result is ascribable to the functional forms of the orbitals, which cannot fully account for the electron correlation without unduly reducing the weight for the configurations of spin polarization. The situation has been clarified for the case of the 2thinsp;2Pstate through comparative analyses of various existing orbital theories.

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