使用中间坐标方法的反应剂-产品脱技术

Ransheng Wang1,2, Hailin Zhao1, Zhigang Sun1

  • 1State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

概括

一种新的中间坐标反应物-产物脱 (IRPD) 方法提高了量子波包计算的计算效率. 这种改进的技术节省了资源,并准确计算了化学反应的反应概率和截面.

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