ab initio 中文意思是什麼

ab initio 解釋
〈拉丁語〉 從開始起。

  • ab : 〈拉丁語〉從（＝ from away）。 ab extra 自外，從外部，外來。 ab initio 從開頭，從開始〈略 ab init...
  • initio : 開頭的
  1. Allen and co-worker did ab initio calculation to test the adequacy of scf mo calculations for predicting molecular equilibrium geometries.

    愛倫及其同事應用從頭計演算法來考查SCFMO計算對于預示分子平衡幾何形的適宜性。
  2. An ab initio potential energy surface of he - li2 complex

    2體系勢能面的從頭計算研究
  3. Ab initio study on conformation of salicylidene - glycine schiff base

    堿的從頭算構象研究
  4. Ab initio calculations of the benzene and the benzene derivate

    苯及其衍生物的從頭計算研究
  5. Our results indicate that ab initio

    由此我們得到如下結論： 1
  6. Ab initio calculations of the cyclohexane diamine - tetracetic acid

    環己二胺四乙酸分子的從頭算研究
  7. Ab initio theory studies on electronic structures of a new complex of 2 ge

    絡合物電子結構的從頭算理論研究
  8. Ab initio study of structures for li2o, li2s, na2o, na2s molecules

    堿金屬氧化物和硫化物分子結構的從頭算研究
  9. Ab initio study on molecular structure and vertical ionization potential for pun

    分子的結構與垂直電離勢的理論計算
  10. Ab initio calculations of elastic constants and sound velocity of sodium iodine

    碘化鈉彈性常數和聲速的量子力學從頭算
  11. 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。
  12. Research interest : surface science ; kikuchi electron holography ; electron multiple - scattering techinques ; molecular dynamical simulations ; ab initio total energy calculations ; self - diffusion on metal surfaces ; dissociative adsorption of h2 on metal surfaces

    研究興趣:表面科學，電子全像術，電子多重散射分析理論技術，分子動力學模擬，第一原則總能量計算，表面原子動態學，氫分子的解離吸附。
  13. 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。
  14. Ab initio study on the structures and vibrational frequencies of cyclodode - 1, 6 - diene - 2, 4, 8, 10 - tetrayne

    醇胺合鋅配位熱力學及其催化酯水解研究
  15. The structure and energy level of the al clusters include 2 atoms to to 7atoms was calculated with ab initio method. discrete energy levels were found in the clusters, which is different from the energy level distribution of bulk materials

    計算方法是採用gaussia98程序的b3lyp的方法和全電子的基函數6 - 311 + g * ，對al2 ? al7小團簇的結構和能級進行了abinitio計算。
  16. These data sets were used to evaluate five ab initio gene prediction programs : ricehmm, glimmerr, genemark, fgensh and bgf

    用這兩個測試數據集合評估了5個在水稻基因組中預測基因的程序： ricehmm glimmerr genemark fgenesh和我們自己編寫的bgf 。
  17. On the basis of one - electron hartree - fock approximation, the extended - ion method and ab initio method have been used to investigate the f center migration between f ~ - layers, br ~ - layers and from f ~ - layer to br ~ - layer. we have calculated the energy barrier of these three f center migrationes and energy of f center, exciton energy. the results of f center and exciton are in good agreement with the experimential data

    本文是在單電子hartree - fock近似的基礎上採用擴展離子方法和全電子從頭計算方法，研究了bafbr ： eu ~ （ 2 + ）晶格中的f ~ -離子層間的f心遷移， br ~ -層的f心遷移和f ~ -離子與br ~ -離子層間f心遷移過程中的能量勢壘和f心基態、激發態以及激子能量，對于f心和激子的研究結果與實驗符合的很好。
  18. 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。
  19. The vibrational excitation cross - sections of low - energy electron scattering from n2 molecule are studied using the improved body - frame vibrational close - coupling ( bfvcc ) method and quantum scattering potentials including static, exchange and polatization contributions based on ab initio calculations

    摘要使用經孫衛國教授改進后的振動密耦合散射方法和基於量子力學從頭計算得到的靜電、交換與極化散射作用勢，研究了低能電子與n2分子的振動激發散射截面。
  20. An invalid or canceled contract is not legally binding ab initio

    第五十六條無效的合同或者被撤銷的合同自始沒有法律約束力。
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