The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations
2019 ◽
Vol 21
(24)
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pp. 13347-13355
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Keyword(s):
Using as input data high-level structure electronic calculations, a new full-dimensional analytical potential energy surface (PES), named PES-2018, was developed for the title reaction, which is a valence bond/molecular mechanics based surface that depends on a set of adjustable parameters.
2013 ◽
Vol 138
(21)
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pp. 214306
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2009 ◽
Vol 130
(18)
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pp. 184314
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2014 ◽
Vol 16
(18)
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pp. 8428-8433
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2014 ◽
Vol 140
(6)
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pp. 064310
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2020 ◽
Vol 22
(26)
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pp. 14796-14810
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2018 ◽
Vol 20
(6)
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pp. 3925-3938
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1995 ◽
Vol 241
(1-2)
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pp. 7-12
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2013 ◽
Vol 12
(02)
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pp. 1250119
1995 ◽
Vol 99
(29)
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pp. 11458-11463
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