过渡态

The results show that CaM without antagonist tends to open from its closed state and cause allosteric interaction.

在此基础上，进一步用靶向分子动力学模拟了CaM从闭合到打开的构象变化过程，得到一条稳定的变化路径和4个可能的过渡态构象。

In this review we provide new application of variational transition state theory -inreaction at gas-solid interface ,with emphasis on dissociation absorption of gas-phase moleculeon the surface of face-centered cubic crystal.

提供了变分过渡态理论的新应用－用于气固界面上的反应，重点是气相分子在面心立方晶体上发生的解离吸附反应，给出了反应的物理图象，用新的势能面计算了H＿2在Ni（100）面上的解离吸附的速率常数，结果与Truhlar的结果相符。

The phenomenon claimed that iron carbide discomposed and formed crystal with diamond structure under HPHT. This proved the point that the metallic carbide was the intermediate in the transformation process.

实验现象表明，铁碳化合物在高温高压的条件下分解并形成金刚石结构的颗粒，从而证实了金属碳化物是转变过程中的过渡态的观点。

The two competitive reactions both consist of two steps, two reactants firstly form a three-membered ring intermediate (INT1) and a twisted four-membered ring intermediate (INT2), respectively, both of which are barrier-free exothermic reactions of 41.5 kJ/mol and 72.3 kJ/mol; then INT1 isomerizes to a four-membered ring product (P1) via transition state (TS1), and INT2 results in the chlorine-transfer product (P2) via transition state (TS2), with the barriers of 2.9 kJ/mol and 0.3 kJ/mol, respectively.

INT1和INT2分别经过渡态TS1和TS2异构化为了四元环产物P1和生成了氯迁移产物P2，其势垒分别为2.9和0.3 kJ/mol。

Multiple-paths hydrogen abstraction reactions of fluorine -with CH_3OH have been investigated at the MP2/6-311 ++ g level. The potential energy surfaces for H-abstraction reaction from carbon atom and oxygen atom were given respectively. The results indicate that there is only one minimum energy path for hydrogen abstraction from carbon atom, while multiple paths were found for hydrogen abstraction from oxygen atom. All the stationary structures, frequencies as well as PES sketch of all channels were given, in which the dominant channel is by a five-member ring transition state. The calculated heat of reaction is 170.62 kj/mol for channel 1, 119.41 kJ/ mol for branch channel 6. The results are in good agreement with experimental data.

以MP2/6-311 ++g水平上详细研究了氟原子与甲醇抽氢反应的多通道反应机理，得到了各条通道中涉及的驻点的构型和振动频率及其能量，给出了两张完整的反应势能面，结果表明，氟原子从C原子上抽氢时有一条明显的最低能量通道，而从氧原子上抽氢时要涉及多条分支通道和多个驻点构型，给出了各分支通道势能面示意图，结果表明以形成五元环状过渡态通道为优势通道，计算得到经途径1生成CH_2OH时反应放热170.62kJ/mol，经分支途径6生成CH_3O自由基时反应放热119.4 kJ/mol，此结果与实验值一致。

Detailed Intrinsic Reaction Coordination calculations were carried out to guarantee the optimized transition-state structures being connected to the related tautomers.

同时，做了详尽的内禀反应坐标计算，以保证所得到的过渡态连接相应的始末异构体。

All above results show that the reaction experiences the six-member ring transition state with two-step path.

这表明该反应主要经历六元环过渡态的两步反应历程。

At the B3PW91/6-31+G level of DFT, the geometries of all species (reactants, transition states, and products) were optimized and the vibration frequencies and zero point vibrational energies were calculated.

在B3PW91/6-31+G水平优化了12个不同反应通道上各驻点(反应物、中间体、过渡态和产物)的几何构型，并计算了它们的振动频率和零点振动能。

The reaction routes of reactant complex and transition state are accurately form vibration analysis and energy change.

通过振动频率及能量变化分析，说明反应物和过渡态均位于正确的反应途径上。

Ionization Potentials and electron affinities of 103 elements are calculated by density functional theory at local density approximation level and the LDA/AN level with further non- local corrections for exchange and correlation included self- consistently.

应用密度泛函理论的 DFT- LDA、 DFT- LDA/NL和改进的 Slater过渡态方法，把元素的电离能和电子亲合能的计算扩展到周期表的 103种元素。

As she looked at Warrington's manly face, and dark, melancholy eyes, she had settled in her mind that he must have been the victim of an unhappy attachment.

每逢看到沃林顿那刚毅的脸，那乌黑、忧郁的眼睛，她便会相信，他一定作过不幸的爱情的受害者。

Maybe they'll disappear into a pothole.

也许他们将在壶穴里消失