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相关概念视频

Temperature Dependence on Reaction Rate02:55

Temperature Dependence on Reaction Rate

81.7K
The Collision Theory
Atoms, molecules, or ions must collide before they can react with each other. Atoms must be close together to form chemical bonds. This premise is the basis for a theory that explains many observations regarding chemical kinetics, including factors affecting reaction rates.
The collision theory is based on the postulates that (i) the reaction rate is proportional to the rate of reactant collisions, (ii) the reacting species collide in an orientation allowing contact between...
81.7K
Effect of Temperature Change on Reaction Rate02:28

Effect of Temperature Change on Reaction Rate

4.1K
The Arrhenius equation,
4.1K
Thermodynamic Potentials01:26

Thermodynamic Potentials

837
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
837
Thermodynamics: Activity Coefficient01:24

Thermodynamics: Activity Coefficient

1.5K
Activity is the measure of the effective concentration of the species in solution. It can be expressed as the product of the molar concentration of the species and its activity coefficient. The activity coefficient is a dimensionless quantity and depends on the total ionic strength of the solution.
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
1.5K
Arrhenius Plots02:34

Arrhenius Plots

39.5K
The Arrhenius equation relates the activation energy and the rate constant, k, for chemical reactions. In the Arrhenius equation, k = Ae−Ea/RT, R is the ideal gas constant, which has a value of 8.314 J/mol·K, T is the temperature on the kelvin scale, Ea is the activation energy in J/mole, e is the constant 2.7183, and A is a constant called the frequency factor, which is related to the frequency of collisions and the orientation of the reacting molecules.
The Arrhenius equation can be used...
39.5K
Calculating the Equilibrium Constant02:46

Calculating the Equilibrium Constant

31.8K
The equilibrium constant for a reaction is calculated from the equilibrium concentrations (or pressures) of its reactants and products. If these concentrations are known, the calculation simply involves their substitution into the Kc expression.
For example, gaseous nitrogen dioxide forms dinitrogen tetroxide according to this equation:
31.8K

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相关实验视频

Updated: Jul 5, 2025

Submillisecond Conformational Changes in Proteins Resolved by Photothermal Beam Deflection
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基于相关函数的内部分子速率常数计算,使用温度依赖的量子格林函数.

R R Valiev1, B S Merzlikin2,3, R T Nasibullin2

  • 1Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55 (A.I. Virtanens plats 1), FIN-00014, Finland. valievrashid@gmail.com.

Physical chemistry chemical physics : PCCP
|January 17, 2024
PubMed
概括

一种新的理论方法准确计算了诸如绿色氨酸 (ICG) 和IR808.8等分子的电子过渡速率. 这种方法有助于理解分子失活路径,并预测光量子产量.

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Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
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科学领域:

  • 理论化学 理论化学
  • 计算光谱学是一种计算光谱学.
  • 量子力学就是量子力学.

背景情况:

  • 精确计算电子转换速率对于理解分子光物理学至关重要.
  • 现有的方法可能无法完全考虑温度效应或外部场的影响.

研究的目的:

  • 提出一种新的理论方法,用于计算内部转换 (IC),系统间交叉 (ISC) 和辐射 (R) 电子过渡的速率常数.
  • 将这种方法应用于绿色氨酸 (ICG) 和甲氨酸 (IR808) 分子.

主要方法:

  • 利用温度依赖的量子格林函数来建模扰动运算子和外部电磁场效应.
  • 在弗兰克-康登水平上进行计算,并使用MN15函数使用时间依赖密度函数理论 (TD-DFT).

主要成果:

  • 确定ICG和IR808具有S1状态以下的单个三元状态.
  • 确定了内部转换 (IC) 作为具有高速率常量 (∼10-9-10-11-1) 的主要S状态停用通道.
  • 估计的光量子产量 (φfl) 在0.0010.24之间,与实验数据一致.

结论:

  • 开发的取决于温度的量子格林函数方法为计算IC,ISC和R速率常数提供了统一的方法.
  • 该方法为预测分子光物理性质和验证实验结果提供了可靠的工具.