查询词典 orbitals

The properties of the unitary matrix for the localization of molecular orbitals were discussed.

讨论了分子轨道定域化酉矩阵的性质，揭示了其物理意义和统计性质。

Showed that there were direct coupling between unpaired d electron in Mo and H orbitals.

结果表明Mo未成对电子主要处于Mo的d轨道，并与H原子轨道发生直接偶合作用。

While all the phenyl groups in tetraphenylphenyl groups or benzophenanthrene groups are not coplanar. At the same time, by density function theory, the electronic energy gap between HOMO and LUMO frontier molecular orbitals of condensed aromatics are calculated and the Eg of acenaphthenyl groups in C_2 gum is the smallest, which explains the reason why C_2 gum has the best radiation protection effects.

利用甲基三氯硅烷和溴苯的格氏反应合成了甲基苯基二氯硅烷，用核磁分析证实了格氏反应中高沸点副产物为甲基二苯基氯硅烷；通过甲基苯基二氯硅烷和二甲基二氯硅烷的共水解，再裂解而制得含Me_2SiO链节的甲基苯基环硅氧烷混合物，进而利用碱胶开环聚合得到甲基苯基硅橡胶生胶；也可通过甲基苯基二氯硅烷水解所得甲基苯基环硅氧烷D_3~(3Ph、D_4~(4Ph_)与D_4开环聚合制得甲基苯基硅橡胶生胶。

The molecular orbital can be approximatively obtained via suitable combination of atomic orbitals.

分子轨道可以近似地通过原子轨道的适当组合而得到。

In the 2A1 distorted trigonal bipyramid structure ,the single non equivalent Ga atom has the population of 4s 4p ,while the two equivalent Ga atoms have the population of 4s 4p .this compares with a Ga population of 4s 4p in the undistorted D3h structure ,hence the jahn-teller distortion causes depletion of the charge density on the 4s orbital of the non-equivalent Ga atom, and enhancement of charge density on the 4s orbital for the two equivalent atoms .an opposite trend is observed for the 4p orbitals of these Ga atoms .the P population for the two equivalent atoms is 3s 3p .the populations of the other 2B1 state with the edge-capped tetrahedral structure are similar with the exception that all three Ga atoms have similar but not identical populations .

在2A1被变形的三角bipyramid结构，唯一非等效Ga原子有4s 4p的人口，而二个等效Ga原子在未变形的D3h结构有4s 4p 。this的人口和4s相比4p的Ga人口，因此jahn出纳畸变在non-equivalent Ga原子的4s轨道导致电荷密度的取尽，并且电荷密度的改进在4s轨道为二个等效原子。an在趋向对面对这些Ga原子4p轨道被观察。the人口为二个等效原子是另一个2B1状态3s 3p 。the人口与边缘加盖的四面体结构是相似的P 除之外全部三个Ga原子有相似，但不相同人口。

The results show that in the protonation process, because of the effect of meso-(p-methylpyridyl), the changes of the structure and bond charge population are obvious; the frontier molecular orbitals have opposite change trend with the case of meso-yridyl, the rapid exchanges of inner hydrogens of the protonated diacid with solvent protons become more difficult.

结果表明，由于m-甲基吡啶的影响，在质子化过程中结构和键电荷布居有明显变化；前沿分子轨道具有与四吡啶基情形相反的变化趋势，质子化二酸与溶液质子的快速交换作用也变得更困难了。

Both the simulation results and the absorption spectra indicated the important contribution of pyrene at C9 of fluorene moieties to molecular orbitals.

采用半经验AM1方法对分子MP1和MP2进行了构象和分子轨道模拟，模拟和吸收光谱结果都显示出芘对分子能级的重要影响。

Although the orbital energy levels changed with different metal atoms and haloid ligands, the energetic ordering of orbitals is not exchanged.

金属原子和卤素配体的改变虽然使轨道能量发生变化，但没有影响轨道的排布顺序。

In this thesis, two classes nonquaternary Cholinesterase Reactivators (1,2,4-oxadiazole and a -ketothio Hydroximic Acids derivatives ) and some clinical therapy used reactivators added to almost 40 cases have been caculated by using Comparative Molecular Field Analysis,ab initio and molecular mechanism methods. The characteristics of the molecular orbitals and the quantitative structure-activity relationship have been investigated.

本文利用比较分子力场法，量子化学从头算法，分子力学及计算化学回归分析等方法，对1，2，4-oxadiazole类非季铵肟胆碱酯酶复能剂，α—酮硫代异羟肟酸酯复能剂及部分现临床使用的复能剂，近40个化合物进行了计算，分析和研究了其电子结构和几何结构特征，建立了定量构效关系方程，得到了以下一些有意义的结果。

It has been found that the electron intrapair and interpair correlation energies are very sensible to orbitals.

在6-311+G^*基组水平上用CISD（configurationinteractionwithsinglyanddoublyexcitedconfigurations方法研究HX体系电子对内、对间的相关能。

And Pharaoh spoke to Joseph, saying, Your father and your brothers have come to you.

47：5 法老对约瑟说，你父亲和你弟兄们到你这里来了。

Additionally, the approximate flattening of surface strip using lines linking midpoints on perpendicular lines between geodesic curves and the unconditional extreme value method are discussed.

提出了用测地线方程、曲面上两点间短程线来计算膜结构曲面测地线的方法，同时，采用测地线间垂线的中点连线和用无约束极值法进行空间条状曲面近似展开的分析。