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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 50, 1983 - Issue 5
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Original Articles

Quantum dynamics of non-rigid systems comprising two polyatomic fragments

G. Brocks Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, Nijmegen, The Netherlands
,
A. van der Avoird Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, Nijmegen, The Netherlands
,
B.T. Sutcliffe Chemistry Department, University of York, Heslington, York, Y01 5DD, England
&
J. Tennyson SERC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, Cheshire, England
Pages 1025-1043 | Received 26 May 1983, Accepted 04 Jul 1983, Published online: 23 Aug 2006
 
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Abstract

We combine earlier treatments for the embedding of body-fixed coordinates in linear molecules with the close-coupling formalism developed for atomdiatom scattering and derive a hamiltonian which is most convenient for describing the nuclear motions in van der Waals complexes and other non-rigid systems comprising two polyatomic fragments, A and B. This hamiltonian can still be partitioned in the form HA + HB + HINT , just as the space-fixed hamiltonian. The body-fixed form, however, has several advantages. We discuss solution strategies for the rovibrational problem in non-rigid dimers, based on this partitioning of the hamiltonian. Finally, in view of the size of the general polyatomic-polyatomic case, we suggest problems which should be currently practicable.

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