Gradient line reaction path of HF addition to ethylene
作者： Ruslan M. Minyaev , David J. Wales
DOI: 10.1016/0009-2614(94)00018-2
关键词: Stereochemistry 、 Line (formation) 、 Bond length 、 Maxima and minima 、 Molecular geometry 、 Gradient method 、 Ethylene 、 Addition reaction 、 Molecular physics 、 Molecule 、 Chemistry
摘要: Abstract The gradient line reaction path of the HF addition to ethylene is shown consist two distinct lines. first connects reactant minimum via one transition state another state. second associated with internal rotation about carbon-carbon bond in ethyl fluoride and this also passes through main feature that not connected product minima directly.
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sci-hub.se 参考文章(54)
Jon Baker, An algorithm for geometry optimization without analytical gradients Journal of Computational Chemistry. ,vol. 8, pp. 563- 574 ,(1987) , 10.1002/JCC.540080502
David M. Silver, Character of the Least‐Energy Trajectory near the Saddle‐Point on H3 Potential Surfaces The Journal of Chemical Physics. ,vol. 57, pp. 586- 587 ,(1972) , 10.1063/1.1678015
A. J. Barnes, H. E. Hallam, G. F. Scrimshaw, Infra-red cryogenic studies. Part 3.—Hydrogen halides in doped argon matrices Trans. Faraday Soc.. ,vol. 65, pp. 3172- 3178 ,(1969) , 10.1039/TF9696503172
Jack Simons, Poul Joergensen, Hugh Taylor, Judy Ozment, Walking on potential energy surfaces The Journal of Physical Chemistry. ,vol. 87, pp. 2745- 2753 ,(1983) , 10.1021/J100238A013
M.V. Basilevsky, A.G. Shamov, The local definition of the Optimum ascent path on a multi-dimensional potential energy surface and its practical application for the location of saddle points principles and practice of constraint programming. ,vol. 60, pp. 347- 358 ,(1981) , 10.1016/0301-0104(81)80170-X
Paul G. Mezey, A global approach to molecular symmetry: theorems on symmetry relations between ground- and excited-state configurations Journal of the American Chemical Society. ,vol. 112, pp. 3791- 3802 ,(1990) , 10.1021/JA00166A013
David J. Wales, Structural and topological consequences of anisotropic interactions in clusters Journal of the Chemical Society, Faraday Transactions. ,vol. 86, pp. 3505- 3517 ,(1990) , 10.1039/FT9908603505
Charles J. Cerjan, William H. Miller, ON FINDING TRANSITION STATES Journal of Chemical Physics. ,vol. 75, pp. 2800- 2806 ,(1981) , 10.1063/1.442352
Kenichi Fukui, The path of chemical reactions - the IRC approach Accounts of Chemical Research. ,vol. 14, pp. 363- 368 ,(1981) , 10.1021/AR00072A001
M.V. Basilevsky, Natural coordinates for polyatomic reactions Chemical Physics. ,vol. 24, pp. 81- 89 ,(1977) , 10.1016/0301-0104(77)85080-5