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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 Møller–Plesset perturbation theory ： ウィキペディア英語版 Møller–Plesset perturbation theory Møller–Plesset perturbation theory (MP) is one of several quantum chemistry post-Hartree–Fock ab initio methods in the field of computational chemistry. It improves on the Hartree–Fock method by adding electron correlation effects by means of Rayleigh–Schrödinger perturbation theory (RS-PT), usually to second (MP2), third (MP3) or fourth (MP4) order. Its main idea was published as early as 1934 by Christian Møller and Milton S. Plesset.〔 〕 == Rayleigh–Schrödinger perturbation theory == The MP perturbation theory is a special case of RS perturbation theory. In RS theory one considers an unperturbed Hamiltonian operator $\backslash hat\_$, to which a small (often external) perturbation $\backslash hat$ is added: :$\backslash hat\; =\; \backslash hat\_\; +\; \backslash lambda\; \backslash hat.$ Here, ''λ'' is an arbitrary real parameter that controls the size of the perturbation. In MP theory the zeroth-order wave function is an exact eigenfunction of the Fock operator, which thus serves as the unperturbed operator. The perturbation is the correlation potential. In RS-PT the perturbed wave function and perturbed energy are expressed as a power series in λ: :$\backslash Psi\; =\; \backslash lim\_\; \backslash sum\_^\; \backslash lambda^\; \backslash Psi^,$ :$E\; =\; \backslash lim\_\; \backslash sum\_^\; \backslash lambda^\; E^.$ Substitution of these series into the time-independent Schrödinger equation gives a new equation as $m\; \backslash to\; \backslash infty$: :$\backslash left(\backslash hat\_\; +\; \backslash lambda\; V\backslash right)\; \backslash left(\backslash sum\_^m\; \backslash lambda^\; \backslash Psi^\backslash right)\; =\; \backslash left(\backslash sum\_^m\; \backslash lambda^\; E^\backslash right)\; \backslash left(\backslash sum\_^m\; \backslash lambda^\; \backslash Psi^\backslash right).$ Equating the factors of $\backslash lambda^k$ in this equation gives a ''k''th-order perturbation equation, where . See perturbation theory for more details. 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「Møller–Plesset perturbation theory」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.