量子化學計算 的英文怎麼說
中文拼音 [liángzihuàxuéjìsuàn]
量子化學計算
英文
quantum chemical calculation- 量 : 量動1. (度量) measure 2. (估量) estimate; size up
- 子 : 子Ⅰ名詞1 (兒子) son 2 (人的通稱) person 3 (古代特指有學問的男人) ancient title of respect f...
- 學 : Ⅰ動詞1 (學習) study; learn 2 (模仿) imitate; mimic Ⅱ名詞1 (學問) learning; knowledge 2 (學...
- 計 : Ⅰ動詞1 (計算) count; compute; calculate; number 2 (設想; 打算) plan; plot Ⅱ名詞1 (測量或計算...
- 算 : Ⅰ動詞1 (計算數目) calculate; reckon; compute; figure 2 (計算進去) include; count 3 (謀劃;計...
- 量子 : quantum; gion
- 計算 : 1 (求得未知數) count; compute; calculate; reckon; enumerate 2 (考慮; 籌劃) consideration; pla...
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The formed ca - h radicals lead to the variations of the dihedral angles and. thus verified our own hypothesis. as for the calculation of small molecule ' s c - h bde, density functional theory ( dft ) b3lyp is employed
量子化學計算表明,多肽鏈的ca - h的解離焓( bde )較小,易抽氫,且抽氫前後多肽鏈構象發生了很大的變化,這可以從構象角、的變化看出,從而從理論上驗證了我們的觀點。Dipole moment in quantum chemistry calculation
量子化學計算中的電偶極矩Computational quantum chemistry
計算量子化學Quantum chemistry b
量子化學計算方法Molecular structure of propadiene as seen from ab iintio calculation in quantum chemistry
丙二烯分子結構的量子化學從頭計算By calculations, we find that the reaction between tyr
但通過量子化學計算我們發現,該交聯反應中,因g 0 ,所以tyrIt has been offering secure network service to 600 local scientific researchers and some other internet users. the network parallel computation cluster inside the system has been applied to carry on magnanimity supercomputing of quantum chemistry by researchers in the state key laboratory of structure chemistry. it is highly appraised by experts and users
系統實現后已經提供了安全網路服務給600名本地科研用戶以及一些所外網際網路用戶;同時該系統中所包含的網路并行計算機群正在為中國科學院福建物質結構研究所結構化學國家重點實驗室的科研用戶提供量子化學海量超級計算服務。We research on the carbon dioxide dimers ( c2h and c2v ) by dft too. the results indicate that dissociation energies is kjmol - 1 and intermolecular vibration frequencies are small of both carbon dioxide dimers ( cah and civ ). therefore we prove that the carbon dioxide dirners are weakly bound molecule indeed
採用量子化學計算手段,我們研究了co _ 2二聚體( dimer ) ,證實了co _ 2二聚體確實是弱結合分子,因而在超臨界狀態下co _ 2具有很強的動力學特徵。The enthalpy change on dsc curve suggests that the transition is one from low - ordered state to a higher - ordered state. a stacking mood that the 4 - trifluoro - methyl - 2, 3, 5, 6 - tetrafluorophenylmserts in between two perylene - macrocycles is confirmed by theoretical quantum calculation, such an insertion effect leads to the inversion of ( 0, 0 ) and ( 0, 1 ) absorption features under low temperature and the dramatic decrease of exciton coupling, which contributes to the spectral similarity in solution and the solid state
量子化學的計算結果支持氟取代的苯環嵌入兩個相鄰的?環之間的分子堆砌方式,使得在常溫到150左右f - ptcdi固體薄膜的紫外-可見吸收光譜的( 0 , 0 )和( 0 , 1 )性狀的強度對比發生「反轉」 ;氟取代苯環的嵌入大大降低激子耦合,使固體吸收光譜性狀與溶液類似。The enhanced photoconductive effect from small amount of tnf facilitates the preparations of new organic photoconductive devices under the drive of low fields. in the fourth chapter, inclpc nanoparticles embedded in poly ( n - vinylcarbzaole ) ( pvk ) were prepared successfully by dissolving inclpc in aprotic organic solvent / lewis acid with great concentration for the formation of electron donor - acceptor complexes, i. e., the method of complexation - mediated solubilization. the fabricated inclpc nanoparticles were characterized by means of uv / vis absorption, x - ray diffraction pattern, and tem
論文的最後一章中,我們合成了具有較好的電子傳輸性能的化合物』一二苯基四竣酸花酚亞胺( ddp ) ;研究了其溶解性、熱穩定性、晶體結構、紅外光譜、紫外吸收光譜和蒸鍍薄膜的屬性,並用量子化學計算方法模擬其單分子的空間構型;載流子遷移率測試的結果約為ix10 「 、 m 』 v 」 』 ? s 「 』 。A method is proposed to construct a localized active functional space from the density matrix of a large system. the large system is partitioned into central and surrounding areas. the active functional space is mainly localized on the central area. it contains all basis functions centered at the central area and all the orbitals which consist of the basis functions localized in the surrounding area and interact with the basis functions in the central area to a certain extent. an integral number of electrons are involved in the localized active functional space which can be considered as a relatively independent subsystem in the large system and for which formally isolated quantum chemical calculations can be performed. the related program has been coded and is checked through calculating the number of 4
報道了從大體系的密度矩陣出發構造定域于指定局部的活性泛函空間的方法和程序。將大體系劃分為中心區和環境區,活性泛函空間包含中心區的基函數及與其有相互作用的環境區軌道,容納整數個電子,構成大體系的一個相對獨立的子體系,可以在其中進行獨立的量子化學計算。通過計算鑭系氯化物和水合離子的4Synthesis of n - methyl - 2 - 4 - formylphenyl - 3, 4 - 60 pyrrolidine and its quantum chemical calculation
60吡咯烷衍生物的合成及量子化學計算Ab initio study on potential energy function and vertical ionization potential for puo molecule
分子勢能函數與垂直電離勢的量子化學計算The calculation of the quantum chemistry shows the reaction mechanism of the condensation reaction
利?量子化學計算方法討論了該縮合反應的機理。The emphases in this paper are focused on the important chemical processes and quantum chemical calculation on the formation of secondary organic aerosols
本文將重點介紹二次有機氣溶膠形成的重要化學過程和量子化學計算研究。In this paper, the thermoelectric properties of ca3co2o6, and ca3co409 with layered structure are investigated by the quantum chemistry calculation. their conductivity and good thermoelectric properties are explained
本文運用量子化學計算方法對ca _ 3co _ 2o _ 6和ca _ 3co _ 4o _ 9層狀氧化物體系的熱電性質進行了研究,解釋了其傳導特性及其具有良好熱電性能的原因。It is indicated by quantum chemistry calculation that dissociation energy of ti, c and si is 108kj / mol, 499. 7 kj / mol and 626. 1 kj / mol, respectively, coincided well with the experimental ones found in literatures
量子化學計算表明其離解能分別為108kj mol 、 499 . 7kj mol和626 . 1kj mol ,與文獻報道的試驗值吻合。離解能數據及速率常數的計算均證明ti的離解較為容易。The proper atomic clustcr model is developed in the papel according to calculating results of quantuin chemiwt and the theory of sanderson electro - negativity the law of electron distribuing in brass material and the electto - negativity of brass - zinc are established
為進一步研究反應機理,本文採用適當的原子簇模型,通過量子化學計算及sanderson電負性分析對黃銅中的電子分佈規律及銅鋅電負性進行了探討。It is the first time to study the mechanism of interfacial reaction in sic / ti composites by quantum chemistry computation methods. a suitable method to calculate titanium carbide and silicide was found and the thermodynamic and dynamic data involved in interfacial reaction of sic / ti composites have been obtained
首次將量子化學計算理論運用於金屬基復合材料界面反應的研究中,運用gaussian98量子化學計算程序,找到了適合於研究過渡族金屬ti的碳化物和硅化物的計算方法,獲得了sic ti基復合材料界面反應的熱力學和動力學數據。Combining quantum chemistry calculation with experimental evaluation, the activation energies of possible interfacial reaction were calculated. it is shown that the first step in which the atomic ti, c and si were decomposed from ti matrices and fiber, respectively, is a rate - controlling step because the activation energy of the step is larger than second one
量子化學計算與經驗估算相結合,求出了可能發生的界面反應的活化能,表明第一步驟的活化能遠大於第二步驟的活化能,因而第一步驟是反應的動力學控制因素,在這一步驟中,原子態的ti 、 si 、 c分別從基體鈦合金和纖維中分解出來。分享友人