電子密度泛函 的英文怎麼說

中文拼音 [diànzimìdùfànhán]
電子密度泛函 英文
functional of electron density
  • 電 : Ⅰ名詞1 （有電荷存在和電荷變化的現象） electricity 2 （電報） telegram; cable Ⅱ動詞1 （觸電） give...
  • 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...
  • 密 : Ⅰ名詞1 （秘密） secret 2 [紡織] （密度） density 3 （姓氏） a surname Ⅱ形容詞1 （距離近; 空隙小）...
  • 度 : 度動詞[書面語] （推測; 估計） surmise; estimate
  • 泛 : Ⅰ動詞1 [書面語] （漂浮） float; drift 2 （透出; 冒出） be suffused with 3 （淹沒） inundate; floo...
  • 函 : 名詞1. [書面語] （匣; 封套） case; envelope 2. （信件） letter 3. （姓氏） a surname
  • 電子 : [物理學] [電學] electron
  1. 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。
  2. Dft studies on electronic properties of hetero polyanion of keggin - alw9mo3o

    電子性質的密度泛函理論研究
  3. 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。
  4. 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
  5. 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
  6. 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
  7. Theoretical investigations were performed to explore the electronic structure and optical properties of fluorescein using zindo, ab initio and dft methods

    用zindo 、從頭算和密度泛函理論方法研究熒光素及其衍生物的電子結構和光譜性質。
  8. A density functional theory investigation of the electronic structure and ferroelectric phase transition of batio3 and pbtio

    鈦酸鉛及鈦酸鋇的電子結構和鐵電相變的密度泛函理論研究
  9. Topics covered include crystal structure and band theory, density functional theory, a survey of properties of metals and semiconductors, quantum hall effect, phonons, electron phonon interaction and superconductivity

    內容包括了晶體結構和能帶理論，密度泛函理論，金屬和半導體特性概論，量子霍爾效應，聲子，電子-聲子的相互作用以及超導電性。
  10. In this thesis, the rule of electronic structure changes after intercalation and substitution in the layered licoo2, linio2 and the spinel limn2o4 has been studied by using quantum chemical ab initio and density function theory ( dft )

    本論文運用量子化學從頭計算和密度泛函方法對層狀結構licoo2 、 linio2和尖晶石結構limn2o4材料進行了較為系統的研究，初步探討這些材料在嵌鋰前後電子結構的變化規律以及錳系摻雜材料摻雜離子對其電子結構的影響。
  11. Abstract : in the framework of density functional theory, the development of electronegativity, electronegativity equalization theory and their applications for exploring some molecular properties are overviewed

    文摘:以密度泛函理論為框架，綜述電負性和電負性均衡理論的發展及其在探討各種分子性質時的應用。
  12. Self - assembled semiconductor quantum dots are widely used in fabrications of nano - electronic devices, since they have few defects, mature growth technology and electronic state density of 6 function

    自組裝半導體量子點由於缺陷少、生長技術成熟和具有函數形式的能態密度等優點而被廣泛用於納米電子器件制備中。
  13. Possible geometrical structures and relative stability of semiconductor microclusters ganpn ( n = 1 - 5 ) are studied by using density functional calculations with generalized gradient approximation ( b3lyp ). for the most stable isomers of ganpn ( n = 1 - 4 ) clusters, the electronic structures, vibrational properties, dipole moments, polarizability and ionization potential are analyzed using hf, mp2, cisd and b3lyp methods with different basis sets

    用梯度修正的密度泛函方法（ b3lyp 6 - 31g ）優化了ga _ np _ n （ n = 1 - 5 ）團簇的可能幾何構型，計算了各穩定構型的的振動光譜，並用不同方法（ hf 、 mp2 、 cisd等）研究了各穩定構型的電子結構、電離勢、偶極矩和極化率等性質。
  14. Density functional theory ; taube ion ; vibration mode ; electron transfer

    密度泛函taube離子振動模電荷轉移
  15. We used density functional theory ( b3lyp ), which is becke ' s three parameter hybrid function using the lee, yang and parr ( lyp ) correlation function. the basis sets we used is 6 - 31g *. the excited state energies and electric dipole transition moments are calculated by time - dependent dft

    分子的幾何結構在雜化的密度泛函理論（ dft ） b3lyp水平上優化，其中電子的交換能採用becke的三參數交換函數，而電子的相關能採用lee ， yang ，和parr的相關能函數，選用的基矢是6 - 31g *
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