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Characterizing vibrational motion beyond internal coordinates

Hug, Werner ; Fedorovsky, Maxim

In: Theoretical Chemistry Accounts, 2008, vol. 119, no. 1-3, p. 113-131

Characterizing vibrational motion beyond internal coordinates

Hug, Werner ; Fedorovsky, Maxim

In: Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2008, vol. 119, no. 1-3, p. 113-131

We present a procedure for the decomposition of the normal modes of a composite system, including its rotations and translations, into those of fragments. The method permits—by the cross-contraction of dyads of mass-weighted displacement vectors, without recourse to valence coordinates—the direct comparison of nuclear motions of structurally similar but otherwise arbitrary fragments of...