An analysis is made of the properties of configuration space of polyatomic molecules and clusters within a symmetric hyperspherical framework. Coordinates are conveniently broken up into spatial (or external) rotations, kinematic invariants (related to the inertia moments) and kinematic (or internal) rotations. Their usefulness is demonstrated for the study of constrained intramolecular motions and of concerted reactions and for collective modes of polyatomic molecules and clusters. Alternative coordinate systems are discussed, including the proper one to deal with the umbrella inversion motion of ammonia.
Collective hyperspherical coordinates for polyatomic molecules and clusters.
AQUILANTI, Vincenzo;CAVALLI, Simonetta;LOMBARDI, Andrea;
2000
Abstract
An analysis is made of the properties of configuration space of polyatomic molecules and clusters within a symmetric hyperspherical framework. Coordinates are conveniently broken up into spatial (or external) rotations, kinematic invariants (related to the inertia moments) and kinematic (or internal) rotations. Their usefulness is demonstrated for the study of constrained intramolecular motions and of concerted reactions and for collective modes of polyatomic molecules and clusters. Alternative coordinate systems are discussed, including the proper one to deal with the umbrella inversion motion of ammonia.File in questo prodotto:
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