triatomic [traiə'tɔmik]
- triatomic的基本解释
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adj.
三原子的, 三代的, 三羟的, 三羟基的
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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。
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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。
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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。
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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。
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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。
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triatomic:三原子状
triangular diagram 三角形图解 | triatomic 三原子状 | triazine 三嗪
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triatomic:三原子的
transport coefficients 输运系数 | transverse 横向,横线 | triatomic 三原子的
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triatomic:由三个原子组成的; 一分子含有三个原子的 (形)
Triassic 三叠纪的 (形) | triatomic 由三个原子组成的; 一分子含有三个原子的 (形) | triazine 三氮六环; 三氮六环衍生物 (名)
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triatomic:三原子
triangulation point 三角点,三角形点 | triatomic 三原子 | triatomic molecule 三原子分子
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triatomic molecule:三原子分子
triatomic alcohol 三元醇 | triatomic molecule 三原子分子 | triatomic phenol 三元酚
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