functional density 中文意思是什麼
functional density
解釋
功能密度- functional : adj 1 官能的，機能的。2 在起作用的；職務上的。3 【數學】函數的。4 【建築】從使用的觀點設計[構成]...
- density : n. 1. 稠密；濃厚。2. 【物理學】濃度；密度；比重。3. 愚鈍，昏庸。
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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。 -
We have calculated one - and two - photon absorption cross sections of the lowest excited states of a series of molecules combined with benzene, stilben, thiophene as center attached with amine, diphenylamine, diethylamine as electron - donor and nitryl as electron - acceptor ; the effects of molecular length, n center and electron - donor on two - photon absorption cross sections have been studied and all calculations have been carried out using the density functional theory at an ab initio level. it is found that the molecular length and the one - photon absorption intensity are quite strongly c orrelated factors, and that a corresponding correlation for the two - photon absorption is decreasing. it is also found that a most crucial role for the two - photon absorption is played by the n center
我們分別以苯、二苯乙烯、噻吩為中心，氨基、二苯氨基和二乙氨基為電子給體，硝基為電子受體組合形成的分子為研究對象，在從頭計算的水平上用密度泛函理論計算了這些分子在低激發態下的單、雙光子吸收強度，重點研究了分子的長度、中心和給體的供電子能力對分子單、雙光子吸收的影響。研究結果表明，分子長度與單光子吸收強度之間有密切關系，而在雙光子吸收中這種關系較弱；中心在雙光子吸收中具有重要的作用；在中心和受體一定的情況下，增加給體的供電子能力，可提高雙光子吸收強度。 -
Systematic characterization of glycine conformers via density functional theory
採用密度泛函理論系統表徵苷氨酸構象體的研究 -
First, the geometry of pna molecule in gas phase is optimized on the base of density functional theory
首先在密度泛函理論基礎上優化了汽相下pna分子體系的幾何結構。 -
The nonlinear optical properties of pna molecule in gas phase are studied on the base of time dependent density functional theory
本文在含時密度泛函理論基礎上研究了汽相下pna分子體系的非線性光學性質。 -
Then, the nonlinear optical properties of pna molecule are studied by using time dependent density functional theory and few states approach
然後運用含時密度泛函理論及少態方法對pna分子體系的非線性光學性質進行了理論研究。 -
The solvent effects on the nonlinear optical properties of pna molecule are also chiefly studied on the base of time dependent density functional theory
本文還在含時密度泛函理論基礎上著重研究了溶劑效應對pna分子的非線性光學性質的影響。 -
Density functional theory calculations on tautomerism of 2 - thiopyrimidine
巰基嘧啶互變異構的密度泛函理論計算 -
The hybrid density functional theory at ab initio level was applied to study solvent effects on geometrical structures, charge distribution, and solvatochromic shifts of 4 - nitro - buta - 1, 3 - dienylamine molecule
摘要在從頭計算的水平上，利用雜化密度泛函理論研究了溶劑對4 -硝基1 ， 3 -丁二烯基胺分子的幾何結構、分子內的電荷分佈和電荷轉移態的能量漂移的影響。 -
The experimental results further demonstrate that the combination of incompatibility polydimethylsiloxane and polyacrylate by co - vulcanization improves the both compatibility and broadens the low temperature and high temperature functional region. while in sin, to improve microphase structures and damping properties, the design to increase compatibility between two compositions and modulate crosslinking density as well as relative reaction rate of two compositions, is also effective
以上實驗結果表明，在復合橡膠阻尼材料中將聚硅氧烷與聚丙烯酸酯通過共混硫化相結合，改進了二者的相容性，拓寬了其阻尼功能區的低溫和高溫溫域；而在sin中通過改善組四川大學博士學位論文分間相容性，調節交聯密度控制其微相結構和兩種組分相對反應速度的快慢，進而控制材料阻尼性能的設計是行之有效的。 -
As a new type of functional material which has been developed in recent years, rare earth - iron giant magnetostrictive materials has many advantages, such as large magnetostriction strain, high coupling coefficient, quick response, high energy density and so on, which make it have good application future in fields of precision driving and microdisplacement based on the new type of functional material, this paper uses new principles and approaches to study this kind of microdisplacement actuator and its precision driving system
稀土鐵系超磁致伸縮材料就是近年來發展起來的?種新型的功能材料，具有磁致伸縮應變大、機磁耦合系數高、響應速度快、能量密度高等優點，已在精密驅動及微位移執行器等領域顯示出良好的應用前景。本論文以這種新型的功能材料為基礎，以基於該類材料的微位移執行器及其精密驅動系統為研究對象，並採用一些新的原理和方法，為新型、高性能微位移執行器及其精密驅動系統的研究提供一個新的途徑與思路。 -
Experimental study on that 532nm 、 1064nm 、 1319nm 5khz frequency pw laser irradiate the ccd respectively. with the data of experiment, the thresholds of laser power density that induce ccd saturation, crosstalk and irreparability damage were calculated. the phenomenon that 532nm 5khz laser can induce part of ccd functional damage but absolutely damage was found
根據實驗數據計算了532nm 、 1064nm高重頻脈沖激光使ccd出現飽和、串擾以及被破壞的功率密度閾值;實驗發現一定功率密度的高重頻532nm脈沖激光可以使ccd局部損傷而不致整體破壞;實驗進一步證實了1319nm激光不能使可見光ccd產生響應。 -
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4 -
The vibrations of ru - terminal ligands q - mode and intra - bridged ligand 6a mode as well as their combination in the mixed valence taube ion are studied by using density functional theory method under the borh - oppenheimer approximation. it is found that these three vibrations all are harmonic vibrations. and q - vibration causes the charges on ru1 and ru2 atoms to be asymmetrical distribution. the charge transfer between ru and terminal nh
在borh - oppenheimer近似下，應用量子化學的密度泛函理論方法研究了混合價taube離子中金屬與配體之間的振動q -振動模式橋配體內的振動6a振動模式以及這兩種振動的組合。發現這三種振動模式都可以看成簡諧振動。 -
Density functional theory studies of the core excited
的內層電子激發能的密度泛函理論研究 -
Density functional theory studies of the core excited energies ofhgba2cacu2o6
Hgba2cacu2o6的內層電子激發能的密度泛函理論研究 -
The elastic constants of bcc li, na and fcc al crystals have been evaluated as functions of pressure and temperature by using a new model together with ab initio electronic structure and total - energy calculations. in the model it is considered that the elastic constants of crystals at a given temperature and pressure can be calculated using a conventional density functional method but modified by a new set lattice constants due to the isobaric volumetric thermal expansion when temperature rise from absolute zero to the given one
本文對高壓及有限溫度立方金屬彈性常數的計算方法進行了研究，建立了一種考慮溫度效應的物理模型，基於這個模型和從頭算方法，對典型的立方晶系金屬li 、 na 、 al在高壓及有限溫度（熔點以下溫度）彈性常數進行了計算，取得了與已有實驗結果較好相符的計算結果。 -
The thesis deduces the generating functional of proper vertexes and brst transformation of the system of matter field coupling to non - abel gauge field, gives noether conservation charge of brst transformation, shows up the model ' s brst transformation when the gauges are lorentz, coulomb and radiation gauges, respectively, finishes the brst quantization of ghost field in ( 1 + 2 ) dimensions model with non - abel chern - simons term coupling to the scalar field, achieves the lagrange density and hamilton density under brst transformation
導出了物質場與非abel規范場耦合系統的brst變換以及此變換下的ward恆等式和正規頂角的生成泛函，給出了其brst變換下的noether守恆荷。針對lorentz規范、庫倫規范、輻射規范三種情況分別給出了此模型的brst變換，並得到了自洽的結果。完成了（ 1 + 2 ）維時空中非abelchern - simon項和標量場耦合系統中鬼場的brst量子化，得到了brst變換下的noether荷和其對應的拉氏量和哈密頓量。 -
Magnetic properties and spin density maps for rare earth - transition metal complexes : a density functional study
密度泛函理論方法研究稀土-過渡金屬化合物的磁性和自旋密度圖 -
Calculation of hardness scale for elements on density functional theory with generalized local density approximation and modified slater transition - state
以密度泛函論與局域近似法及改進過渡態計算軟硬度
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