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翻訳と辞書　辞書検索 [ 開発暫定版 ] スポンサード リンク Configuration state function ： ウィキペディア英語版 Configuration state function In quantum chemistry, a configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants. A CSF must not be confused with a configuration. In general, one configuration gives rise to several CSFs; all have the same total quantum numbers for spin and spatial parts but differ in their intermediate couplings. ==Definition== In quantum chemistry, a configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants. It is constructed to have the same quantum numbers as the wavefunction, $\backslash Psi$, of the system being studied. In the method of configuration interaction the wavefunction〔 〕 can be expressed as a linear combination of CSFs, that is in the form $\backslash Psi\; =\; \backslash sum\_k\; c\_k\; \backslash psi\_k$ where $\backslash psi\_k$ denotes the set of CSFs. The coefficients, $c\_k$, are found by using the expansion of $\backslash Psi$ to compute a Hamiltonian matrix. When this is diagonalized, the eigenvectors are chosen as the expansion coefficients. CSFs rather than just Slater determinants can also be used as a basis in Multi-configurational self-consistent field computations. In atomic structure, a CSF is an eigenstate of * the square of the angular momentum operator, $\backslash hat^2$. * the z-projection of angular momentum $\backslash hat\; \_z$ * the square of the spin operator $\backslash hat^2$. * the z-projection of the spin operator $\backslash hat\; \_z$ In linear molecules, $\backslash hat^2$ does not commute with the Hamiltonian for the system and therefore CSFs are not eigenstates of $\backslash hat^2$. However, the z-projection of angular momentum is still a good quantum number and CSFs are constructed to be eigenstates of $\backslash hat\_z,\; \backslash hat^2$ and $\backslash hat\; \_z$. In non-linear (which implies polyatomic) molecules, neither $\backslash hat^2$ nor $\backslash hat\_z$ commute with the Hamiltonian. The CSFs are constructed to have the spatial transformation properties of one of the irreducible representations of the point group to which the nuclear framework belongs. This is because the Hamiltonian operator transforms in the same way.〔 〕 $\backslash hat^2$ and $\backslash hat\; \_z$ are still valid quantum numbers and CSFs are built to be eigenfunctions of these operators. 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Configuration state function」の詳細全文を読む スポンサード リンク 翻訳と辞書 : 翻訳のためのインターネットリソース Copyright(C) kotoba.ne.jp 1997-2016. All Rights Reserved.