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Li, Jun, Chen, Jun, Zhao, Zhiqiang, Xie, Daiqian, Zhang, Dong H., Guo, Hua (2015) A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system. The Journal of Chemical Physics, 142 (20). 204302pp. doi:10.1063/1.4921412

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Reference TypeJournal (article/letter/editorial)
TitleA permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system
JournalThe Journal of Chemical Physics
AuthorsLi, JunAuthor
Chen, JunAuthor
Zhao, ZhiqiangAuthor
Xie, DaiqianAuthor
Zhang, Dong H.Author
Guo, HuaAuthor
Year2015 (May 28)Volume142
Issue20
PublisherAIP Publishing
DOIdoi:10.1063/1.4921412Search in ResearchGate
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Mindat Ref. ID2377098Long-form Identifiermindat:1:5:2377098:0
GUID0
Full ReferenceLi, Jun, Chen, Jun, Zhao, Zhiqiang, Xie, Daiqian, Zhang, Dong H., Guo, Hua (2015) A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system. The Journal of Chemical Physics, 142 (20). 204302pp. doi:10.1063/1.4921412
Plain TextLi, Jun, Chen, Jun, Zhao, Zhiqiang, Xie, Daiqian, Zhang, Dong H., Guo, Hua (2015) A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system. The Journal of Chemical Physics, 142 (20). 204302pp. doi:10.1063/1.4921412
In(2015, May) The Journal of Chemical Physics Vol. 142 (20) AIP Publishing

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Li, Jun, Guo, Hua (2015) Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 β†’ H2O + CH3 reaction. The Journal of Chemical Physics, 143 (22). 221103pp. doi:10.1063/1.4937570
Li, Jun, Chen, Jun, Zhang, Dong H., Guo, Hua (2014) Quantum and quasi-classical dynamics of the OH + CO β†’ H + CO2reaction on a new permutationally invariant neural network potential energy surface. The Journal of Chemical Physics, 140 (4). 44327pp. doi:10.1063/1.4863138
Xie, Changjian, Li, Jun, Xie, Daiqian, Guo, Hua (2012) Quasi-classical trajectory study of the H + CO2 β†’ HO + CO reaction on a new ab initio based potential energy surface. The Journal of Chemical Physics, 137 (2). 24308pp. doi:10.1063/1.4733334
Li, Jun, Guo, Hua (2015) Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system. The Journal of Chemical Physics, 143 (21). 214304pp. doi:10.1063/1.4936660
Chen, Liuyang, Shao, Kejie, Chen, Jun, Yang, Minghui, Zhang, Dong H. (2016) Full-dimensional quantum dynamics study of the H2 + C2H β†’ H + C2H2 reaction on an ab initio potential energy surface. The Journal of Chemical Physics, 144 (19). 194309pp. doi:10.1063/1.4948996
Jiang, Bin, Xie, Changjian, Xie, Daiqian (2011) New ab initio potential energy surface for BrH2 and rate constants for the H + HBr β†’ H2 + Br abstraction reaction. The Journal of Chemical Physics, 134 (11). 114301pp. doi:10.1063/1.3563750
Li, Hui, Xie, Daiqian, Guo, Hua (2004) An ab initio potential energy surface and predissociative resonances of HArF. The Journal of Chemical Physics, 120 (9). 4273-4280 doi:10.1063/1.1643714
Zhao, Zhiqiang, Chen, Jun, Zhang, Zhaojun, Zhang, Dong H., Lauvergnat, David, Gatti, Fabien (2016) Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane. The Journal of Chemical Physics, 144 (20). 204302pp. doi:10.1063/1.4950028
Lu, Dandan, Li, Jun (2016) Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction. The Journal of Chemical Physics, 145 (1). 14303pp. doi:10.1063/1.4954765
Li, Jun, Dawes, Richard, Guo, Hua (2012) An ab initio based full-dimensional global potential energy surface for FH2O(X2Aβ€²) and dynamics for the F + H2O β†’ HF + HO reaction. The Journal of Chemical Physics, 137 (9). 94304pp. doi:10.1063/1.4748857
Li, Zheng, Xie, Changjian, Jiang, Bin, Xie, Daiqian, Liu, Lan, Sun, Zhigang, Zhang, Dong Hui, Guo, Hua (2011) Quantum and quasiclassical state-to-state dynamics of the NH + H reaction: Competition between abstraction and exchange channels. The Journal of Chemical Physics, 134 (13). 134303pp. doi:10.1063/1.3574898
 
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