ab initio calculations 中文意思是什麼

ab initio calculations 解釋
從頭計算
  • 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
  • calculations : 計算器
  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. Ab initio calculations of the benzene and the benzene derivate

    苯及其衍生物的從頭計算研究
  3. Ab initio calculations of the cyclohexane diamine - tetracetic acid

    環己二胺四乙酸分子的從頭算研究
  4. 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
  5. 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。
  6. 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。
  7. 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。
  8. 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。
  9. The asymmetric reduction mechanism of p - methylcyclohexanone by sodium borohydride was investigated with ab initio calculations

    用從頭計算方法對硼氫化鈉不對稱還原對甲基環己酮的機理進行了研究。
  10. 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scf mo計算對于預示分子平衡幾何形的適宜性。
  11. The following results have been concluded : ( a ) ab initio has its advantages in the calculating of atom cluster containing transition metal, especially in precision and total energy calculations

    結果表明： （ 1 ）從頭計算方法在用於原子簇的計算中有其自身的優勢，尤其是在精度和總能量計算方面。
  12. Ab initio calculations on the potential energy function and thermodynamic functions for the ground state x8 of puh

    態的勢能函數及熱力學函數的從頭計算
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