过渡态

根据优化算法的特点和发动机过渡态控制的要求，分析讨论并给出涡扇发动机加、减速和加力过程等过渡态的寻优控制可行实现形式。

Control problem of turbofan engine transient state , such as acceleration , deceleration and reheat acceleration , are discussed .

从反应物到过渡态的振动相关表明：正则振动模式是各自独立的；键角H（1）CC的伸缩振动模式直接与内禀进动（IRC）相连结。

The vibrational correlation from reactant to transition state indicated that the normal modes are independent , and the stretching mode of H C C bond angle is associated with the intrinsic motion ( IRC ) .

用平面热源过渡态平板法同时测定烟叶的λ、α和cp三种热物性

Measurements for λ、α and c_p of Tobacco Using Transient-state-plate Method with Flat Heater

用反应途径法（reactionpathway）得到了甲酸顺反异构化的过渡态。

Transition state for the isomerization is studied by using reaction pathway method .

优化得到平衡几何构型和过渡态结构，其均为平面分子，具有Cs对称性。

The equilibrium structures and transition state have been optimized , of which all have Cs symmetry .

Si4过渡态与Si3反应的分子动力学

Reactive Dynamics of Transition State of Si_4 and Si_3

在自旋极化Xα交换近似下类氦离子振子强度的过渡态计算

Transition state calculations of oscillator strengths of helium-like ions in spin polarization X_ α exchange approximation

PAN基炭纤维中炭的过渡态物相的种类含量与分布

The content and distribution of carbon - transition-phase types of PAN-CF

计算结果表明，该类化合物经极性六元环过渡态分解成产物，其反应活性随H＿8原子上正电荷的增加而增大。

The results obtained show that reactive activation rises with the increase of the positive charge in H_8 atom .

路易氏碱及其过渡态能ET在共轭二烯烃的阴离子聚合中的应用。

Application of Lewis Base and its Transition Energy ( E_T ) in anionic polym , of conjugated dienes .

变分过渡态理论对OCS、CO2、CS2体系的研究

Variational Transition State Theory Studies on the Systems OCS , CO_2 and CS_2

所有的反应物，过渡态，中间体和产物的结构都在M05/6-31+G（d，p）的水平下进行优化。

All structures of reactants , transition states , intermediates and products are optimized in the M05 / 6-31 + G ( d , p ) level .

对此用动力学链长综合常数k对T的微分结果并结合过渡态理论进行了分析。

These phenomena are discussed by the differentiation results of the comprehensive constant k of the kinetic chain length to T .

图4明确地显示了第10号样品处于过渡态，PCA方法的判别结果与红外光谱解析结果基本一致。

The IR detection and PCA results are in agreement with the biopsy results .

提出了一种在Xa方法基础上，同时包含电子相关效应和考虑电子自相互作用的过渡态计算方法。

A new transition-state calculation method based on the X.theory is presented , which includes the correlation effect with electronic self-interaction correction .

C6H6-NO2~+体系的量子化学研究（Ⅲ）&中间体、过渡态和反应途径的分析

A Quantum Chemical Study of the C_6H_6-NO_2 + System (ⅲ) & The Analysis of Intermediates , Transition States and Reaction Path

在TS（abs）过渡态结构中，相应的∠BrH1C1是176.05°。

The bond angle of ∠ BrH_1C_1 of the transition structure TS_ ( abs ) is 176.05 ° .

SN2′和SE2′反应过渡态的量子化学模型探讨

Study of the quantum chemistry model of sn2 ' and Se 2 ' reaction transition states

在氢的转移过渡态中，存在一个BNBHCO六元环，该六元环具有扭曲的椅式结构；

In the transition states of hydrogen atom from the borane moiety to the carbonyl carbon of aromatic ketone , there is a 6 membered B-N-B-H-C-O ring in a twisted chair structure .

F原子与CH2CO反应体系过渡态的确定和动力学研究

Confirmation of the transition states and kinetics study of F + CH_2CO reaction system

在B3LYP/6-31G（d，p）水平上优化得到了反应路径上的反应物、中间体、过渡态和产物的几何构型和谐振频率；

The geometries of the reactants , intermediates , transition states and products were optimized at B3LYP / 6-31G ( d , p ) level . The corresponding vibration frequencies were calculated at the same level .

运用过渡态理论，对羧甲基纤维素钠（CMC）和锯木屑/CMC的超临界水气化反应动力学进行了研究。

The reaction kinetics of sodium carboxymethylcellulose ( CMC ) and sawdust / CMC gasification in supercritical water was studied .

通过IRC扫描确认了重要过渡态的正确性。

The geometries of the important transition states are confirmed by the IRC scanning .

我们还对最优反应通道和次优反应通道所涉及的过渡态进行了IRC计算。

IRC were performed for the optimal reaction path and the suboptimal reaction path .

298K时，采用经典过渡态理论计算得到的引发步骤的H迁移反应的速率常数与实验值符合很好。

The calculated TST rate constants of the initial H abstraction step are in good agreement with the experimental result .

NaCo2O4电子结构是属于过渡态金属氧化物，具有较窄的能隙宽度。

The electronic structure of NaCo_2O_4 presents the characters of transition-metal oxides .

结果表明，无论是氢原子H迁移还是氯原子Cl迁移都经过1个三元环过渡态，生成直线型产物。

The result shows that the Transition States of the H-transfer and Cl-transfer of the title compound are both three-membered ring structure , and both products are linear molecules .

此外，还在HF／6-31G（d）水平下计算了6个过渡态和8个极小点的优化构型。

Also 8 minimum points and 6 transition state are optimized under HF / 6-31G ( d ) level .

内禀反应坐标（IRC）证实反应物、过渡态、产物的相关性。

The relationship of reactants , transition states , intermediates and products in affirmed by IRC .

CH2NH2~+&CHNH~++H2反应过渡态振动光谱研究

Study on Vibrational Spectra of the Transition States of Reaction