查询词典 triatomic

Four triatomic heterocyclic compounds, cyclopropane , oxa cyclopropane , ethyleneimine and thiirane were fully optimized utilizing Gaussian94 program package with a density functional theory method B3LYP and an ab initio method MP2 at 6-311 ++G** level, and the theoretical results agrees well with the reference data, which shows that this method is reliable.

使用Gaussian94程序包和密度泛函方法B3LYP以及从头算方法MP2在B3LYP／6-311++G**基组水平上，对4种三元杂环化合物环丙烷、环氧乙烷、环乙亚胺和硫杂环丙烷进行了全优化，其理论数据和文献数据符合得很好，这表明该方法是可靠的。

Four triatomic heterocyclic compounds, cyclopropane, oxacyclopropane, ethyleneimine and thiirane were fully optimized utilizing Gaussian94 program package with a density functional theory method B3LYP and an ab initio method MP2 at 6-311++G** level, and the theoretical results agrees well with the reference data, which shows that this method is reliable.

程学礼 ，赵燕云使用Gaussian94程序包和密度泛函方法B3LYP以及从头算方法MP2在B3LYP/6-311++G**基组水平上，对4种三元杂环化合物环丙烷、环氧乙烷、环乙亚胺和硫杂环丙烷进行了全优化，其理论数据和文献数据符合得很好，这表明该方法是可靠的。

The results indicate that triatomic isomers prefer doublet spin states, whereas triplets are predicted for the monomer.

结果表明，三原子的MnPm团簇是二重态，而单体则是三重态。

Polyatomic molecules Compared with diatomic and triatomic molecules and large clusters, the interaction of polyatomic molecules with intense femtosecond laser field need to be paid more attention.

多原子分子相对于简单的小分子和团簇分子而言，多原子分子与强激光的相互作用还缺少深入的研究。

A new theoretical model, the 2CLJDQP potential function, was developed for linear molecules, which takes into account dipole, quadrupole and induction effects as well as the rotation of the dipole out of the molecular axis. The energy parameters were optimized for various types of fluids. With the modified mixing rules, the potential parameters obtained from homonuclear molecules can be used to calculate the second virial coefficients of heteronuclear molecules. The model was also successfully extended to triatomic molecules. Analysis of the contributions to the second virial coefficients of long-range interactions shows that the molecular interactions introduced in the present model, such as, the induction effects, cannot be neglected.

建立了全新的线型分子2CLJDQP势能模型，考虑了偶极作用、四极作用及诱导作用的影响，还考虑了极轴与分子轴不平行的情况；回归了多种线型分子的势能参数；通过改进混合规则，可应用同核线型分子的势能参数直接计算异核线型分子的第二维里系数；扩展该模型可用于线型三原子分子计算；讨论了各长程引力项对第二维里系数的贡献，结果表明本模型引入诱导作用等是十分必要的。

U(4) algebra is very suitable to describe triatomic molecules, for their Fermi interaction can be described by using nondiagonal matrix elements of Majorana operator.

在研究多原子分子的李代数方法中，尤以U(4)代数适合描述三原子分子，这不仅仅是因为U(4)代数完全描述的是三维情形，物理图象更加清晰直观，而且，U(4)代数的Fermi相互作用可以由Majorana算子的非对角元素给出，不需要再引进另外一个代数。

In many cases, simple calculations suffice to explain why certain triatomic molecules are linear and others bent, or why certain transitions do not appear in molecular spectra.

在许多场合，简单的计算足够解释一定triatomic Molecule 分子为什麼是线的并且其它弯曲，某些过渡为什麼不在Molecule 分子光谱里出现。

Triatomic molecules We studied the interaction of linear triatomic molecules CO〓 and CS〓 with the intense femtosecond laser field at different intensities and polarization states. The kinetic energy of the C ion is much less than that of the O ion at the same charge states indicating that the Coulomb explosion is a concerted process, that is, the two C=O broke simultaneously.

三原子分子研究了不同强度的不同偏振的飞秒强激光场和线性三原子分子CO〓和CS〓的相互作用。C离子的平动能要远小于同电荷数的O离子的平动能，表明库仑爆炸是一个协同过程，两个C=O键同时断裂。

The lowest energy structures of phosphorus-excess triatomic clusters are an isoceles triangle with C2V symmetry, and metal-excess triatomic clusters show minimum energy configurations to be a triangle with Cs symmetry.

富P的MP2团簇是具有C2V对称性的等腰三角形结构，而富M的M2P团簇则是具有Cs对称性的三角形结构。

The colors of barrel plating are :triatomic chromiumblue/white/colorful/black zinc, chromium with a valence of sixblue/white/colorful/black zinc, pure copper, bright nickel, chemical nickel ,black nickel ,bronze, chromium and so on; the colors of the rack plating are : triatomic chromiumblue/white/colorful/black zinc, chromium with a valence of sixblue/white/colorful/black zinc, pure copper, bright nickel, chemical nickel ,black nickel ,bronze, chromium and so on.

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The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。