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basis set
[ˈbeɪsɪs set]

  • 基组:量子化学计算中使用的一组函数,用于表示电子波函数的空间部分。

专业释义英英释义

  • 基组 - 引用次数:46

    参考来源 - 多通道反应机理的研究
  • 基组 - 引用次数:2

    参考来源 - 纳米氧化铬的结构特征、制备与光催化性能研究

·2,447,543篇论文数据,部分数据来源于NoteExpress

Basis set

  • abstract: A basis set in theoretical and computational chemistry is a set of functions (called basis functions) which are combined in linear combinations (generally as part of a quantum chemical calculation) to create molecular orbitals. For convenience these functions are typically atomic orbitals centered on atoms, but can theoretically be any function; plane waves are frequently used in materials calculations.

以上来源于: WordNet

双语例句原声例句权威例句

  • Moreover, influence of basis set effect upon TDHF calculation is also discussed.

    此外讨论了效应含时耦合微扰计算影响

    youdao

  • All the binding energies have been corrected by the basis set superposition error (BSSE) and zero point energies (ZPE).

    在各下均进行基组叠加误差(BSSE)零点能(ZPE)校正求得结合能

    youdao

  • Ab initio DFT/B3LYP calculations at 631G basis set level were carried out for the possible product radicals of guanine attacked by·OH.

    采用密度泛函(DFT)理论中B3LYP方法631G水平上对鸟嘌呤(G)受羟基自由基进攻形成各种可能产物自由基进行几何全优化。

    youdao

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  • Speaking at a Moscow news conference, Russian Foreign Ministry spokesman Andrei Nesterenko said the first meeting between U.S.President Barack Obama and his Russian counterpart,Dmitri Medvedev, set the basis for practical cooperation between the two countries.

    VOA: standard.2009.04.02

  • The discount rate was a policy variable set by the Fed and it was typically fifty basis points below the Federal Funds Rate.

    贴现率是一个联邦可改变的政策,并且它比联邦资金利率通常,低五十个基本点。

    耶鲁公开课 - 金融市场课程节选

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