浅谈物理化学中过渡态的搜索方法
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张欣, 贺培楠
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Exploration of Transition State Search in Physical Chemistry
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Xin Zhang, Peinan He
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表2 不同温度下环加成反应的活化吉布斯自由能ΔG≠和反应速率常数k
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| 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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