Theoretical study on the reaction of C4H (X˜2Σ+) with CH3OH
作者： Ruiping Huo , Xiang Zhang , Caifeng Zhang
DOI: 10.1016/J.CPLETT.2014.12.006
关键词:
摘要: … of bond lengths along the IRC for C 4 H + CH 3 … bond H1 (breaking) bond length changes very smoothly up to about s = 0.0 (amu) 1/2 bohr, after that, the C5 single bond H1 bond length …
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S. H. Lin, S. M. Lin, Henry Eyring, Basic chemical kinetics ,(1980)
Kennosuke Hoshina, Hiroshi Kohguchi, Yasuhiro Ohshima, Yasuki Endo, Laser-induced fluorescence spectroscopy of the C4H and C4D radicals in a supersonic jet Journal of Chemical Physics. ,vol. 108, pp. 3465- 3478 ,(1998) , 10.1063/1.475746
M. Guelin, S. Green, P. Thaddeus, Detection of the C4H radical toward IRC plus 10216 The Astrophysical Journal. ,vol. 224, pp. L27- ,(1978) , 10.1086/182751
Coralie Berteloite, Sébastien D Le Picard, Nadia Balucani, André Canosa, Ian R Sims, None, Low temperature rate coefficients for reactions of the butadiynyl radical, C4H, with various hydrocarbons. Part II: reactions with alkenes (ethylene, propene, 1-butene), dienes (allene, 1,3-butadiene) and alkynes (acetylene, propyne and 1-butyne). Physical Chemistry Chemical Physics. ,vol. 12, pp. 3677- 3689 ,(2010) , 10.1039/B923867K
J. H. KIEFER, S. S. SIDHU, R. D. KERN, K XIE, H. CHEN, L. B. HARDING, The Homogeneous Pyrolysis of Acetylene II: The High Temperature Radical Chain Mechanism Combustion Science and Technology. ,vol. 82, pp. 101- 130 ,(1992) , 10.1080/00102209208951815
Michael E. Summers, Darrell F. Strobel, Photochemistry of the atmosphere of Uranus The Astrophysical Journal. ,vol. 346, pp. 495- 508 ,(1989) , 10.1086/168031
Frank Neese, Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: a case study. Journal of the American Chemical Society. ,vol. 128, pp. 10213- 10222 ,(2006) , 10.1021/JA061798A
Coralie Berteloite, Sebastien D Le Picard, Nadia Balucani, Andre Canosa, Ian R Sims, None, Low temperature rate coefficients for reactions of the butadiynyl radical, C4H, with various hydrocarbons. Part I: reactions with alkanes (CH4, C2H6, C3H8, C4H10) Physical Chemistry Chemical Physics. ,vol. 12, pp. 3666- 3676 ,(2010) , 10.1039/B907154G
Yi Ping Liu, Gillian C. Lynch, Thanh N. Truong, Da Hong Lu, Donald G. Truhlar, Bruce C. Garrett, Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene Journal of the American Chemical Society. ,vol. 115, pp. 2408- 2415 ,(1993) , 10.1021/JA00059A041
Joonghan Kim, Hyotcherl Ihee, Theoretical study on the reaction of butadiynyl radical (C4H) with ethylene (C2H4) to form C6H4 and H International Journal of Quantum Chemistry. ,vol. 112, pp. 1913- 1925 ,(2012) , 10.1002/QUA.23147