半经验方法 meaning in Chinese
semi-empirical approach
Examples
- This descriptor is derived from the quantum mechanical charges that were calculated using semi - empirical methods
这些算符取自半经验方法计算所得的量子力学电荷值。 - The purpose of studying the structure - activity relationship ( sar ) of vitamin e is to study the difference of the molecular geometry , which has different effect on the reaction activity of the molecule and produce different biological activity . semi - empirical ami and pm3 method and ab initio 3 - 21g methods are applied to optimize the four different geometries of tocopherol in the present work . using the two methods we have obtained some parameters about the biological activity
计算步骤是，先使用hyperchem6构造出各种化合物，用hyperchem自带的分子力学mm +和polak - ribiere优化方法在目标分子的构象空间中寻找能量相对较低的构象，然后用am1半经验方法进一步优化其构型，得到一系列能量值，然后利用hyperchem6 . 0其中集成的qsar模块，计算化合物的qsar参数，其中包括：疏水性参数( logp ) 、分子表面积、总体积、折射率、极化率等参数。 - In the chapter four , we studied some low - lying absorption spectroscopy and the resonant absorption probability of bohrium ( z = 107 ) by using mcdf method which included the correlation effects and relativistic effects systematically . we got some satisfied results of the ionization energy which make a good agreement with the results obtained by the semi - empirical method
论文第四章通过系统考虑电子相关效应和相对论效应，使用mcdf方法进一步预言了107号元素bh的几个较低的激发态能级以及由基态到这些激发态的共振吸收率，得到的电离能和使用半经验方法得到的电离能结果具有很好的一致性。