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

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

Content Provider	Semantic Scholar
Author	Zhou, Yong Fu, Bina Wang, Chunrui Collins, Michael A. Zhang, Dong H.
Copyright Year	2011
Abstract	A new full-dimensional potential energy surface for the title reaction has been constructed using the modified Shepard interpolation scheme. Energies and derivatives were calculated using the UCCSD(T) method with aug-cc-pVTZ and 6-311++G(3df,2pd) basis sets, respectively. A total number of 30,000 data points were selected from a huge number of molecular configurations sampled by trajectory method. Quantum dynamical calculations showed that the potential energy surface is well converged for the number of data points for collision energy up to 2.5 eV. Total reaction probabilities and integral cross sections were calculated on the present surface, as well as on the ZBB3 and EG-2008 surfaces for the title reaction. Satisfactory agreements were achieved between the present and the ZBB3 potential energy surfaces, indicating we are approaching the final stage to obtain a global potential energy surface of quantitative accuracy for this benchmark polyatomic system. Our calculations also showed that the EG-2008 surface is less accurate than the present and ZBB3 surfaces, particularly in high energy region.
Starting Page	064323
Ending Page	064323
Page Count	1
File Format	PDF HTM / HTML
DOI	10.1063/1.3552088
PubMed reference number	21322696
Journal	Medline
Volume Number	134
Issue Number	6
Alternate Webpage(s)	https://openresearch-repository.anu.edu.au/bitstream/1885/16169/1/01_Zhou_Ab_initio_potential_energy_2011.pdf
Journal	The Journal of chemical physics
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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