浅谈物理化学中过渡态的搜索方法

doi:10.3866/PKU.DXHX202012018

Abstract

Abstract:

In physical chemistry, transition state theory is the key and difficult point of chemical kinetics. In this work, three methods of computational chemistry are used to search for the reaction transition state, and the reaction rate constants at different temperatures are presented. This enables students to have a more intuitive and clear understanding of transition state and reaction mechanism, and helps them learn chemical kinetics more effectively.

Key words: Transition state, Chemical kinetics, Physical chemistry

Xin Zhang, Peinan He. Exploration of Transition State Search in Physical Chemistry[J].University Chemistry, 2021, 36(8): 2012018.

Figures/Tables 6

References 9

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Species	E/(kJ∙mol⁻¹)	U/(kJ∙mol⁻¹)	H/(kJ∙mol⁻¹)	G/(kJ∙mol⁻¹)
反应物(C₄H₆ + C₂H₄)	0.00	0.00	0.00	0.00
过渡态(TS)	92.10	98.82	96.34	152.84
产物(C₆H₁₀)	−163.91	−142.86	−145.34	−82.11

T/K	ΔG^≠/(kJ∙mol⁻¹)	k/(mol∙m⁻³) ⁻¹∙s⁻¹
373.15 K	167.07	1.97 × 10⁻¹²
423.15 K	176.56	9.92 × 10⁻¹¹
473.15 K	186.03	2.25 × 10⁻⁹
523.15 K	195.48	2.87 × 10⁻⁸
573.15 K	204.91	2.40 × 10⁻⁷

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Exploration of Transition State Search in Physical Chemistry

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