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5. Nuclear quantum effect on the double proton transfer of the formamidine-formic acid complex:gas phas

Nuclear quantum effect on the double proton transfer of the formamidine-formic acid complex:gas phas

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：ggx8829

【摘 要】

：

Double proton transfer in the formamidine-formic acid complex at room temperature has been investigated with ab initio path integral molecular dynamics(PIMD) simulations.

【作 者】

：

Nawee Kungwan Yudai Ogata Masanori Tachikawa 

【机 构】

：

Department of Chemistry,Faculty of Science,Chiang Mai University,Chiang Mai 50200,Thailand

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

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Double proton transfer in the formamidine-formic acid complex at room temperature has been investigated with ab initio path integral molecular dynamics(PIMD) simulations.

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