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恢复马库斯理论速率和超越无需无连贯性纠正:地图绘制方法到表面跳跃

Joseph E Lawrence1, Jonathan R Mannouch2, Jeremy O Richardson1

  • 1Department of Chemistry and Applied Biosciences, ETH Zurich, 8093 Zurich, Switzerland.

The journal of physical chemistry letters
|January 12, 2024
PubMed
概括

表面跳转 (MASH) 的新映射方法准确地模拟了非adiabatic反应,克服了最少开关表面跳转 (FSSH) 的局限性,无需进行脱凝度校正.

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