翻訳と辞書 Words near each other ・ Dyckia ・ Dyckia 'June' ・ Dyckia 'Lad Cutak' ・ Dyckia 'Naked Lady' ・ Dyckia 'Vista' ・ Dyckia agudensis ・ Dyckia argentea ・ Dyckia bracteata ・ Dyckia brevifolia ・ Dyckia cabrerae ・ Dyckia choristaminea ・ Dyckia cinerea ・ Dyckia consimilis ・ Dyckia crassifolia ・ Dyckia crocea ・ Dyall Hamiltonian ・ DYAM-TV ・ Dyamapur ・ Dyamavvanahalli ・ Dyan Birch ・ Dyan Buis ・ Dyan Cannon ・ Dyan Castillejo ・ Dyan language ・ Dyan Sheldon ・ DYAN-TV ・ Dyana Calub ・ Dyana Dafova ・ Dyana Liu ・ Dyana Sofya Mohd Daud Dictionary Lists mini英和辞書 mini和英辞書 Webster 1913 Latin-English FOLDOC Wikipedia English ウィキペディア

翻訳と辞書　辞書検索 [ 開発暫定版 ] スポンサード リンク Dyall Hamiltonian ： ウィキペディア英語版 Dyall Hamiltonian In quantum chemistry, the Dyall Hamiltonian is a modified Hamiltonian with two-electron nature. It can be written as follows: :$\backslash hat\}^D\_i\; +\; \backslash hat\}^D\_i\; =\; \backslash sum\_^\; \backslash epsilon\_i\; E\_\; +\; \backslash sum\_r^\; \backslash epsilon\_r\; E\_$ :$\backslash hat^\; h\_^\; E\_\; +$ \frac \sum_^ \left\langle ab \left.\right| cd \right\rangle \left(E_ E_ - \delta_ E_ \right) :$C\; =\; 2\; \backslash sum\_^\; h\_\; +\; \backslash sum\_^\; \backslash left(\; 2\; \backslash left\backslash langle\; ij\; \backslash left.\backslash right|\; ij\backslash right\backslash rangle\; -\; \backslash left\; \backslash langle\; ij\; \backslash left.\backslash right|\; ji\backslash right\backslash rangle\; \backslash right)\; -\; 2\; \backslash sum\_^\; \backslash epsilon\_i$ :$h\_^\; =\; h\_\; +\; \backslash sum\_j\; \backslash left(\; 2\; \backslash left\backslash langle\; aj\; \backslash left.\backslash right|\; bj\; \backslash right\backslash rangle\; -$ \left\langle aj \left.\right| jb \right\rangle \right) where labels $i,j,\backslash ldots$, $a,b,\backslash ldots$, $r,s,\backslash ldots$ denote core, active and virtual orbitals (see Complete active space) respectively, $\backslash epsilon\_i$ and $\backslash epsilon\_r$ are the orbital energies of the involved orbitals, and $E\_$ operators are the spin-traced operators $a^\_a\_\; +\; a^\_a\_$. These operators commute with $S^2$ and $S\_z$, therefore the application of these operators on a spin-pure function produces again a spin-pure function. The Dyall Hamiltonian behaves like the true Hamiltonian inside the CAS space, having the same eigenvalues and eigenvectors of the true Hamiltonian projected onto the CAS space. 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「Dyall Hamiltonian」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.