轨道计算

The first hyperpolarizability and molecular frontier orbit properties of barbituric acid derivatives are studied at HF/6-31G level by coupled perturbed Hartree-Fock method.

采用耦合微扰方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化率和分子前线轨道性质进行了计算。

Pigments ; quantum mechanics ; calculation ; molecular orbital theory ; CLT acid ; bromination ; technological process

颜料；量子力学；计算；分子轨道理论； CLT酸；溴化反应；工艺步骤

By the B3LYP calculation of DFT, the difference in changes of energy and charge of ion probe C〓 and C〓 interacting with hBN and graphite respectively and the difference in frontier orbital energy level reveal difference in electroaffinity of hBN and graphite. It could be indicated that hBN only shows weak electropositivity, and will not be able to accept electrons from metal.

根据密度泛函B3LYP方法的计算结果，从六方氮化硼与石墨的前线轨道能级和两者对离子探针的作用能及C〓和C〓的电荷变化不同所表现出的在电亲和性上的差异，揭示了金属难以插入六方氮化硼层间的原因是六方氮化硼仅显弱的电正性，不能接受金属转移来的电子。

Inaccurate measurements lead to bad orbital parameters and hence bad ephemerides - this is why three measurements on an FMO are necessary for the MPC to accept an object onto the CP.

错误的测量会导致错误的轨道参数计算结果——这就是为什么在上报给国际小行星中心的时候一定要测量三个点才有可能被接受并出现在确认页面上。

Therefore, the previous data of heats of formation of polynitrocubanes estimated from groupadditivity method are corrected.3. Calculations indicate that, for polynitrocubanes, there are parallel relationships between their experimental kinetic acidities pKa, the average s characters in the exocyclic carbon orbital used for the C-H bonds within each molecule, and the average C-H stretching frequencies within each molecule.

计算结果表明，多硝基立方烷的实验动力学酸性pK_a、分子内用于形成C-H键的环外碳轨道平均s成分和分子内的平均C-H伸缩频率之间，存在平行的递变关系，这对基于s_a或v_a的数值预估动力学酸性pK_a、进而指导多硝基立方烷和其它相关化合物的合成有助。

Therefore, the previous data of heats of formation of polynitrocubanes estimated from groupadditivity method are corrected.3. Calculations indicate that, for polynitrocubanes, there are parallel relationships between their experimental kinetic acidities pKa, the average s characters in the exocyclic carbon orbital used for the C-H bonds within each molecule, and the average C-H stretching frequencies within each molecule.

计算结果表明，多硝基立方烷的实验动力学酸性pK_a、分子内用于形成C-H键的环外碳轨道平均s成分和分子内的平均C-H伸缩频率(来源：AB0eC论文网www.abclunwen.com)之间，存在平行的递变关系，这对基于s_a或v_a的数值预估动力学酸性pK_a、进而指导多硝基立方烷和其它相关化合物的合成有助。

To introduce perturbation corrections of lattice strain intosemiempirical MO calculations,we have written out the programs,STRAIN+SPHF,for calculating perturbation corrections of lattice strain,based onsemiempirical MO calculation program package MOPAC3.0.In principle,the theoretical method and program for calculating corrections of latticestrain can be employed for the studies of growth mechanisms for diamondfilms or other non-metallic films on any non-metallic heterogenic substrates.

运用引入晶格应变修正的AM1半经验分子轨道方法和不包含该修正的AM1方法，通过在Si(100)和(111)衬底表面上提取H原子以及CH3和C2H2吸附过程的计算比较研究，发现包含应变修正的结果比不包含该修正的结果更准确地描述了Si衬底上发生的化学反应过程，并且还能够揭示出无应变修正结果中没有揭示出的表面物理化学现象。

Effects of the large non-hydrogenic core ofStrontium atoms were investigated by comparing the experimental Fouriertransformed spectra with hydrogenic closed-orbit theory. The strange peaks inthe experimental spectra were ascribed to combination orbits induced by corescattering of Strontium atoms.

通过对理论计算结果与实验进行比较，研究了非氢原子实对电子动力学行为的影响，发现Sr原子实散射引起的组合轨道在实验回归谱中产生了&奇异&峰。

Phosphorus generation fully originates from reduction reaction of hypophosphorous during EN process.

利用量子化学软件高斯03(G03)分子轨道理论中的从头计算法，计算了次亚磷酸在还原过程中可能的中间产物和过渡态的振动频率和总能量。

It is pointed out that the dominance of interpair correlation in each system and the discrepancy between the intrapair and interpair correlations.

对Na-Ar原子、氢化物小分子体系及等电子原子体系做了有目的的系统计算，通过理性的综合分析，指出对间相关的重要性及对内、对间相关的轨道差异。

As she looked at Warrington's manly face, and dark, melancholy eyes, she had settled in her mind that he must have been the victim of an unhappy attachment.

每逢看到沃林顿那刚毅的脸，那乌黑、忧郁的眼睛，她便会相信，他一定作过不幸的爱情的受害者。

Maybe they'll disappear into a pothole.

也许他们将在壶穴里消失