Quantum dynamics for dissociative chemisorption of H2 on Co(0001)

来源 :第14届全国化学动力学会议 | 被引量 : 0次 | 上传用户：dl612

【摘要】

：

A six-dimensional quantum dynamics for H2 dissociation on Co(0001) surface was investigated on a potential energy surface newly developed by fitting 3114 plane-

【作者】

：

Xixi Hu Bin Jiang Daiqian Xie Hua Guo

【机构】

：

InstituteofTheoreticalandComputationalChemistry,KeyLaboratoryofMesoscopicChemistry,SchoolofChemistry

【出处】

：

第14届全国化学动力学会议

【发表日期】

：

2015年8期

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A six-dimensional quantum dynamics for H2 dissociation on Co(0001) surface was investigated on a potential energy surface newly developed by fitting 3114 plane-wave density functional theory points using the permutation invariant polynomial-neural network method.

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Quantum dynamics for dissociative chemisorption of H2 on Co(0001)

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