Considering the quantum correction, the reaction rate constants were calculated using classical transition state theory.
利用经典过渡态理论，考虑量子化矫正，计算了反应的速率常数。
The rate constants within the temperature range from 300-2100k are calculated using conventional transition state theory.
然后采用传统过渡态理论计算了在300 ~ 2100k温度范围内的反应速率常数。
Energies of some optical transitions and the charge transfer transition are calculated based on the transition state theory.
用过渡态理论计算了部分光学跃迁和电荷转移跃迁的能量。
This essay has dicused about the physical model of the potential energy surface of the transition state theory in relation detail.
本文较详细地讨论了过渡状态的势能面物理模型。
The objective of using Gaussian in this course is to understand better chemical reactions and transition state theory, in addition to the computations of thermochemistry.
本课程使用高斯的目的，是除了热化学计算，更好了解化学反应和过渡态理论。
The theoretical rate constants in the conventional transition state theory and the variational transition state theory with correction of tunneling effect were calculated.
用传统过渡态理论和变分过渡态理论及相关的隧道效应校正计算了反应的速率常数。
The fundamental elements reaction has been determined on the basis of transition state theory in the quantum chemistry, and the resolving process of its kinetic parameters…
基于量子化学过渡态理论，确定了基元反应，并给出其动力参数的求解过程，提出了采用量子化学理论研究痕量元素反应机理的重点和方向。
The reaction mechanism of 8-dimethyl-7-methoxy-5-ethenyl-nonanenitrile oxide cycloaddition has been studied with the molecular orbital AM1 method and transition state theory.
用过渡态理论和AM 1方法，对8-二甲基- 7-甲氧基- 5 -烯-壬腈氧化物分子内环加成反应机理进行了研究。
The reaction rate constants have been calculated according to conventional transition state theory, variational transition state theory and tunneling corrections respectively.
根据传统过渡态理论、变分过渡态理论及相应的隧道效应校正，计算了本重排反应的反应速率常数。
The quantum mechanical foundation of transition-state theory is studied from the viewpoint of reactive collision theory.
本文从量子反应碰撞理论的观点出发，探讨了过渡态理论的量子力学基础。
Cellular automata is a new fast and effect theory tool for realizing image processing algorithm, whose emphasis is on how to determine its state transition function.
元胞自动机是一种新的快速、有效的实现各种图像处理算法的理论工具，其核心是状态转移函数的确定。
On the basis of analytical orbit theory, the state transition matrix from mean to transient orbit errors was put forward.
在解析轨道理论基础上，给出了平均轨道要素偏差到瞬时轨道要素偏差的状态转移矩阵。
Based on the theory of stochastic service system, this paper discusses state transition of logic ring stochastic model with priority queues.
借助随机服务系统理论，探讨带有优先队列逻辑环随机模型的状态转移有关问题。
In this paper the proof of five properties of state transition mat - rices in automatic control theory is given.
本文给出了关于自动控制理论中状态转移矩阵五个性质的证明。
The purpose of the study is to bring forward the space time synergy theory in the state transition of athlete's competitive ability in speed strength sports group.
研究目的：提出体能主导类快速力量性项群运动员竞技能力状态转移的时空协同理论。
In this paper we discuss the base state of initial and final states in the transition from the generating functional of quantum mechanics to that of field theory, i. e. the problem of vacuum state.
本文讨论由量子力学的生成泛函过渡到场论的生成泛函时如何考虑起始态与终了态的基态，即真空态的问题。
Based on the theory of structural stability, this paper investigates the transition of the flows over slenders at Angle of attack from symmetric state to the asymmetric state.
从结构稳定性的思路出发，研究了圆锥体有攻角绕流对称流态到非对称流态的转变。
Density functional theory calculations were carried out to examine the structure and normal mode frequencies of the ground state of the complex and its electronic transition energies.
用密度泛函方法计算了复合物的基态结构、振动频率和电子跃迁能。
The theory in this thesis has shown that during the transition the efficiency difference between state and non-state sector might be explained by the dual employment system.
本文的理论模型说明，转轨时期国有和非国有两个部门在就业体制上的差异可以解释两个部门的效率差异。
Also, we discuss the displacement of the steady state of the medium based on the theory of second order phase transition, and study the affect to the entanglement in detail.
在二阶相变理论基础上，分析了介质稳态的移动，详细讨论了介质非零稳态的出现对纠缠的影响。
Also, we discuss the displacement of the steady state of the medium based on the theory of second order phase transition, and study the affect to the entanglement in detail.
在二阶相变理论基础上，分析了介质稳态的移动，详细讨论了介质非零稳态的出现对纠缠的影响。
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