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- In this paper,the geometries of leucine,its thermolytic intermediate and final products are optimized by AM1 method,respectively.The parameters of the total energy and bond order etc are obtained. 用AM1方法全優(yōu)化計算了亮氨酸及其熱分解中間產(chǎn)物、產(chǎn)物分子的幾何構型，得到其總能量、鍵級等數據。
- The composition of butadiene polyperoxide is analyzed.The energy of explosion reactions is calculated by bond energy method. 分析了丁二烯聚過(guò)氧化物的組成,用鍵能法計算了爆炸反應能量,結果與實(shí)例相符。
- To find out the modification method for removing the cyanogens group of ricinine, the basic quantum chemistry parameter of ricinine was calculated and the bond energy of the molecule was analyzed. 摘要 通過(guò)計算蓖麻堿的基本量子化學(xué)參數和分析蓖麻堿分子的鍵能，探索除去蓖麻堿分子上氰基團的改性方法。
- A KIND OF METHOD OF BOND ORDER POPULATION ANALYSIS 鍵級布居分析的一種方法
- Relationship between the impact sensitivities and bond order of C-NO2 for TATB and its derivatives[J].Chin.J.Mol.Sci., 2003, 19: 64. TATB及其衍生物的撞擊感度與C-NO2鍵級的關(guān)系[J].;分子科學(xué)學(xué)報;2003;19:64
- The flame retardant fundamentals were discussed based on the flame retardant chemical reactions, bond energy, heat transfer and reaction kinetics aspects. 本文從阻燃化學(xué)反應、化學(xué)鍵能、熱傳遞和反應動(dòng)力學(xué)角度分析鹵素類(lèi)阻燃劑的阻燃機理。
- Our results show that the ground state when including the diagonal and off-diagonal coupling at the same time, is coexisting charge density wave (CDW) with bond order wave (BOW). 結果表明;當同時(shí)包括對角和非對角耦合時(shí);這種物質(zhì)的基態(tài)將是電荷密度波(CDW)和鍵序波(BOW)共存;而以前的研究者都認為在這種物質(zhì)中只存在電荷密度波(CDW).
- Sanderson, R. T., "Chemical Bonds and Bond Energy, "Academic Press (1971). 此處之能障分類(lèi)論點(diǎn)系由清華大學(xué)儲三陽(yáng)教授指導提出。
- The ab inito Confirmation of "the Principle of the Smallest Bond Order"-Nitro Derivatives of Benzene and Aminobenzene[J].Chin.J.Chem.Phys., 2003,16:337. "最小鍵級原理"的從頭算證實(shí)-苯和苯胺類(lèi)硝基衍生物[J].;化學(xué)物理學(xué)報;2003;16:337
- Compounds with bond energy of 180-260 kJ/mol were considered as good initiators for initiated cracking of n-heptane and nitroethane was the best in the used initiators. 以正庚烷為高碳烴的模型化合物,在微反裝置上對正庚烷的引發(fā)裂解進(jìn)行了研究。
- In this paper, an extended order method (EOM) is derived for solving the nonlinear problem which can be expanded in a power series. 針對可展成冪級數形式的非線(xiàn)性特徵問(wèn)題，提出了一種通過(guò)初始系統矩陣的擴階來(lái)使原非線(xiàn)性問(wèn)題線(xiàn)性化的擴階方法。
- Sample space order method is used to give the lower confident limits of mean life under unequal time truncations for exponent distribution. 使用樣本空間排序法給出了指數分布情形下不相同定時(shí)截尾試驗平均壽命置信下限的估計方法。
- Meanwhile,we also confirm that this conclusion still holds for the practical band in some metals,such as Ti,Zr and Hf with hcp structure as well as Fe with bcc structure etc. ,using ab initio pseudopotential and average bond energy methods. 并進(jìn)一步在hcp結構的鈦(Ti)、鋯 (Zr)和鉿 (Hf)以及bcc結構的鐵 (Fe)等金屬中 ;采用從頭贗勢能帶計算方法和平均鍵能計算方法 ;證實(shí)在這些金屬的實(shí)際能帶中 ;平均鍵能 (Em)值仍然非常接近于費米能級 (EF)值 .
- In contrast to the polyacetylene, where the bond order wave exists well in arbitrary coupling, the effect of the quantum fluctuation on CDW of MX solid distinctly depends on the coupling. 對聚乙炔,無(wú)論電-聲耦合作用強弱,鍵序波(BOW)總存在。 而對MX絡(luò )合物,計算表明,量子起伏對CDW的削弱作用依賴(lài)于電-聲耦合作用的強弱。
- In this paper, the Bond Energy (BE) model is generalized to account for the cohesive energy of metallic clusters by considering the contributions of interior, surface, edge and vertex atoms. 通過(guò)考慮團簇的內部原子、面上原子、棱上原子以及頂點(diǎn)原子對團簇結合能的貢獻,將鍵能模型推廣至納米團簇體系。
- The order method is ordering method by comparing the alternatives for MCDM problems. 優(yōu)序法就是通過(guò)對多目標決策問(wèn)題進(jìn)行兩兩相對比較，最后給出全部方案的優(yōu)序排序。
- In this paper. We further expound the relationships between thermochemical bond energy P. E and E and f2 through analysing the properties of chemical bond and molecular structures. 本文通過(guò)對化學(xué)鍵與分子結構性質(zhì)的分析;對分子的熱化學(xué)鍵能與電子激發(fā)能、成鍵能力之間的關(guān)系作了進(jìn)一步的闡明.
- CONCLUSION:Ratio ordering method deserves to be generalization and application in drug application&taking by compute... 結論比值排序法是一種值得推廣應用的藥房藥品計算機申領(lǐng)方法。
- And the main bond energy is high.The strong bonds on the (100) plane have less equated bonds and dissymmetric distribution. 多組次強鍵分布于滑移面之間， 且等同鍵數多、 鍵絡(luò )分布均勻、 主干鍵絡(luò )鍵能高；
- METH-ODS:Ratio ordering method was applied to the high and low limit setups of drug stocks. 方法將比值排序法應用于藥品庫存高、低限量設置。
