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Theoretical and Computational Chemistry Series
Theory of Molecular Collisions
By
Gabriel G Balint-Kurti;
Gabriel G Balint-Kurti
University of Bristol, UK
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Alexander Palov
Alexander Palov
Moscow State University, Russia
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Hardback ISBN:
978-1-84973-830-9
PDF ISBN:
978-1-78262-019-8
EPUB ISBN:
978-1-78262-605-3
No. of Pages:
282
Published online:
02 Jul 2015
Published in print:
03 Jul 2015
Book Chapter
CHAPTER 8: The Real Wavepacket Method and Time-Independent Wavepackets
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Published:02 Jul 2015
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Page range:
129 - 140
Citation
Theory of Molecular Collisions, The Royal Society of Chemistry, 2015, pp. 129-140.
Download citation file:
The chapter describes the “Real Wavepacket” method and the equivalent “time-independent wavepacket” method. In the Real Wavepacket method the time evolution operator is replaced by an iterative process involving only real, as opposed to complex, algebra. In order to simplify the iterative process the Hamiltonian is mapped onto a function of itself. All the theory and accompanying details are discussed. The method is equivalent to the time-dependent method, but is more efficient. The calculation of the reactive S matrix is described and illustrative results from current literature are presented.
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