On the estimation of cross sections for the formation of triatomic collision complexes |
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| Affiliation: | 1. College of Chemistry and Life Science, Changchun University of Technology, Changchun 130012, PR China;2. School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022, PR China;3. Computer Information Network Center, Changchun University of Technology, Changchun 130012, PR China;4. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, PR China;1. Physics and Applied Mathematics Unit, Indian Statistical Institute, 203 Barrackpore Trunk Road, Kolkata 700 108, India;2. Department of Physics, Adamas University, Adamas Knowledge City, Barasat-Barrackpore Road, 24 Parganas North, Kolkata 700 126, India;1. Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721, USA;2. Interdisciplinary Center for Modern Technologies, Nicolaus Copernicus University, ul. Wileńska 4, Toruń PL 87-100, Poland;3. Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University, ul. Grudzia¸dzka 5, Toruń PL 87-100, Poland;4. Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway |
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| Abstract: | The traditional procedure of associating the formation of a collision complex with the passage over a centrifugal potential barrier is reinvestigated. It is argued that the complex is better defined in terms of a spatially localized critical surface (or separation), such that the complex is strongly coupled, while the system is weakly elsewhere. Weak coupling implies that the rotational and vibrational energies of the diatomic fragment are, to a good approximation, conserved. Strong coupling implies that only total energy and angular momentum is conserved. Graphical methods are used to obtain upper bounds for the cross section within weak or strong coupling dynamics by optimizing the attraction within the given constraints. Results for a K + NaCl system and a O(1D)+H2 system are presented and compared with results of molecular dynamic simulations available in the literature. The weak coupling constraints are found to give a useful representation of the simulation data. Discontinuities in the optimal orientation of approach indicate the presence of orientational barriers. |
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