Abstract
In a chemical reaction two molecules approach and form one or two other molecules. In the “transition point” the distance between the two molecules is comparatively large. Only if the theoretical method is reliable also for large internuclear distances RAB can we expect to be able to handle also the “transition state” in a successful way.
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References
R.B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry, Verlag Chemie, Weinheim (1970).
P. Carsky and M. Urban, Ab-initio Calculations, Springer, Berlin (1980), p. 74.
L. Åsbrink, C. Fridh, E. Lindholm and G. Ahlgren, Chem. Phys. 33, 195 (1978).
L. Åsbrink, C. Fridh, E. Lindholm and G. Ahlgren, to be published.
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© 1985 Springer-Verlag Berlin Heidelberg
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Lindholm, E., Åsbrink, L. (1985). Chemical reactions. In: Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method. Lecture Notes in Chemistry, vol 38. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-45595-7_15
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DOI: https://doi.org/10.1007/978-3-642-45595-7_15
Publisher Name: Springer, Berlin, Heidelberg
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