术语“基组”的详细信息

英译术语:

dyad

汉语语境:

非线性光学材料的研制是当今材料科学领域的重要课题之一。材料的非线性光学性质起源于组成材料的分子的超极化率。用量子化学方法精确地计算分子的超极化率可以为设计具有优良性能的非线性光学材料提供有用的信息，无论在理论上还是在实践上，这方面的工作都对非线性光学材料的研究有重要的意义。分子超极化率的计算，需要用较大的基组。选取恰当的基组是超极化率计算的前提。

英语语境:

The design of nonlinear optics materials is one of the important task on the Materials science, and the properties of nonlinear optics materials comes of hyperpolarizabilities component molecules of materials. It can provide useful informations for devising good nonlinear optics materials that accurate calculating the hyperpolarizabilities by quantum chemistry method, so theoretical calculations are important for the study of nonlinear optics materials. The calculation of hyperpolarizabilities requires bigger basis sets, and the choice of basis sets is premise for calculation the hyperpolarizabilities.