natural orbital
英 [ˈnætʃrəl ˈɔːbɪtl]
美 [ˈnætʃrəl ˈɔːrbɪtl]
自然轨道
双语例句
- Natural bond orbital analysis was performed to reveal the origin of the interaction.
由自然键轨道分析揭示了相互作用的本质。 - Natural bond orbital analysis shows that these H-bonds can be interpreted with the theory of inter-and intra-molecular hyperconjugation and rehybridization.
自然键轨道分析表明分子内与分子间超共轭和重杂化理论可以解释这些氢键的形成机制。 - The results of natural bond orbital population analysis revealed that there was charge-transfer in the complex formation, and acetic acid acted as electron acceptor during this transformation.
用自然键轨道分析表明，以上两种复合物形成过程中均伴随着电荷转移现象，整体上醋酸分子作为电荷受体而存在。 - CIS calculations and natural bond orbital charge population analysis indicated that the photoexcitation of the electron donor acceptor complex would lead to a charge transfer absorption, and the hydrogen bonding effect yielded a blue shift of this absorption.
利用CIS/631++G方法研究了溶剂与溶质分子间形成氢键对激发态的影响.自然键电荷分析表明，电子给受体复合物的S0→S1跃迁导致一个电子从电子给体转移到受体。 - Applying the natural bond orbital population analysis and molecular orbital analysis, we investigated the electron population of ground and excited states and the transition properties.
采用自然键轨道电荷分布分析和分子轨道分析等方法，研究了基态和激发态的电荷分布变化以及电子跃迁的性质。 - A concept of natural formation and a general RT design method are proposed based on the Relative Orbital Element Method and the relative motion equation in this paper. An example is given.
基于相对轨道根数法，根据卫星相对运动方程，提出了自然队形的概念及队形设计的一般方法，并给出了具体的例子。 - The general natures of the arbitrary order reduced density matrix and the relevant natural orbital have been researched.
本文讨论q阶约化密度矩阵和相应的自然轨道的一般性质。 - Study on Natural Localized Molecular Orbital Method
自然定域轨道方法研究 - Natural Hybrid Orbital Study of the C-H Stretching Frequencies in Hydrocarbons and Heterosubstituted Hydrocarbons
系列化合物C&H伸缩频率的自然杂化轨道研究 - In Chapter 2, introduces elementary theory and quantum chemistry computation methods, which mainly contained the reaction surface, crossing rules of the potential energy surfaces, tradition transition state theory, spin-orbit coupling mechanism, rules for intersystem crossing and natural bond orbital theory.
第二章简要地介绍了量子化学计算方法，主要包括量子化学基本理论和反应势能面、势能面相交与不相交规则、过渡态理论和系间窜越的选择规则。 - We also introduce the Time-dependent DFT, Atoms in Molecules and Natural Bond Orbital.
同时，介绍了本论文使用到的含时密度泛函理论、分子中的原子理论以及自然键轨道理论。 - The first chapter describes the significance of alkane activation and transition metal organic chemistry. The second chapter provides an overview of the potential energy surface, transition state theory, density functional theory and natural bond orbital theory.
第一章介绍了烷烃活化的意义和过渡金属有机化学，第二章概述了势能面、过渡态理论、密度泛函理论和自然价键轨道理论。 - According to the natural bond orbital analysis, if the transition state is more resemble to the carbocation, the activation energy is higher, whereas, if the transition state is more resemble to the surface alkoxide, the activation energy is lower.
通过自然键轨道分析发现，过渡态结构越接近碳正离子，质子转移的活化能越高；越接近表面烷氧，则活化能降低。 - Through the Bose-Fermi mapping and numerical calculation, we find that the reduced single-particle density, momentum distribution and natural orbital of the system are related to the 8 barrier strength and the total particle number.
利用玻色-费米映射理论，通过计算我们发现，体系的约化单粒子密度矩阵，自然轨道和动量分布与δ势垒的强度和粒子总数有关。