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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 Mulliken population analysis ： ウィキペディア英語版 Mulliken population analysis Mulliken charges arise from the Mulliken population analysis〔I. G. Csizmadia, Theory and Practice of MO Calculations on Organic Molecules, Elsevier, Amsterdam, 1976.〕 and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR) procedures. The method was developed by Robert S. Mulliken, after whom the method is named. If the coefficients of the basis functions in the molecular orbital are Cμi for the μ'th basis function in the i'th molecular orbital, the density matrix terms are: :$\backslash mathbf\; \backslash sum\_\; \backslash mathbf\; ^$ *} for a closed shell system where each molecular orbital is doubly occupied. The population matrix $\backslash mathbf$ then has terms :$\backslash mathbf\; \}\; \backslash mathbf$ is the overlap matrix of the basis functions. The sum of all terms of $\backslash mathbf$ is the gross orbital product for orbital $\backslash mathbf$ - $\backslash mathbf\; \}$ as the sum of $\backslash mathbf$ belonging to atom A. The charge, $\backslash mathbf\; \}$, and the gross atom population: :$\backslash mathbf\; \}\; -\; \backslash mathbf\; \{GAP\_\{A\}\}$ == Mathematical problems == 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「Mulliken population analysis」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.