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Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH3 reaction

✍ Scribed by Zhou, Yong; Fu, Bina; Wang, Chunrui; Collins, Michael A.; Zhang, Dong H.


Book ID
118270267
Publisher
American Institute of Physics
Year
2011
Tongue
English
Weight
622 KB
Volume
134
Category
Article
ISSN
0021-9606

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✍ Li Sheng; Ze-Sheng Li; Jing-Yao Liu; Jing-Fa Xiao; Chia-Chung Sun 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 240 KB 👁 2 views

The multiple channel reaction H + CH(3)CH(2)Cl --> products has been studied by the ab initio direct dynamics method. The potential energy surface information is calculated at the MP2/6-311G(d,p) level of theory. The energies along the minimum energy path are further improved by single-point energy