semi-empirical relationship 中文意思是什麼
semi-empirical relationship
解釋
半經驗公式- semi : n. 1. 〈口語〉＝semitrailer. 2. 〈英俗〉半獨立式住宅。
- empirical : adj. 1. 以經驗為根據的，經驗主義的。2. 庸醫的。adv. -ly
- relationship : n. 1. 親戚，親戚關系。2. 關系，聯系。3. 〈委婉語〉男女關系〈指男女之間的曖昧關系〉。
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Because the materials of solid have wide applications in actual life and producing, the study of eos on solids is meaningful in many basic sciences such as thermodynamics, statistical physics, physics of condensed matter, atomic and molecular physics, geophysics, planetary science, chemical physics, etc. in this paper, we discuss the fundamental theory of eos, the relationship between the eos of solids and the mutual effect potential, the theoretical models of eos of solids and some applicable semi - empirical, semi - theoretical eos of solids
固體材料在實際生活、生產中具有廣泛的應用性，所以，固體物態方程的研究對于熱力學、統計物理學、凝聚態物理、原子與分子物理、地球物理、天體物理、化學物理等基礎學科是有重要意義的。本論文論述了物態方程的基本理論，固體物態方程與粒子間相互作用勢的關系，固體物態方程的理論模型、近似關系和具有實用價值的半經驗、半理論的唯象固體態方程。 -
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
計算步驟是，先使用hyperchem6構造出各種化合物，用hyperchem自帶的分子力學mm +和polak - ribiere優化方法在目標分子的構象空間中尋找能量相對較低的構象，然後用am1半經驗方法進一步優化其構型，得到一系列能量值，然後利用hyperchem6 . 0其中集成的qsar模塊，計算化合物的qsar參數，其中包括：疏水性參數（ logp ） 、分子表面積、總體積、折射率、極化率等參數。
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