A strategy to derive new internal coordinates by partitioning the internal configuration space according to invariance properties |
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| Authors: | J P Leroy R Wallace H Rabitz |
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| Institution: | (1) Chemistry Department, University of Manitoba, R3T 2N2 Winnipeg, Canada;(2) Department of Chemistry, Princeton University, 08544-1009 Princeton, NJ, USA |
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| Abstract: | A method to derive optimally orthogonal curvilinear coordinates for N-body systems is proposed. The invariance of certain subspaces under groups of linear transformations is employed to partition the configuration subspace into internal and external components. The construction is initially carried out locally by orthogonalizing typical group invariant vector fields. Integration is performed subsequently by means of integrating factors. Simple examples of orthogonal invariants illustrate the discussion. |
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