Additions and corrections

Binding energies, vibrations and structural characteristics of small polyphosphorus molecules from quantum chemical computations

Sergey Katsyuba, Reinhard Schmutzler and Joerg Grunenberg

Dalton Trans., 2005, 1701–1706 (DOI: 10.1039/b417922f). Amendment published 12th April 2005.

In page 1701, second column, the last two sentences starting with "The setup of non-redundant...", should read:

The setup of non-redundant internal coordinates and the Hessian transformation between different coordinate systems (eqn. (1)) was effected using Pulay's INTC alogorithm.¹⁴

        F1 = U^T·F2·U                             (1)

     U = B1·B2^T·(B2·B2^T)⁻¹                (2)

Here F1 is the Hessian (force constant) matrix expressed in coordinate system 1; F2 is the Hessian matrix expressed in coordinate system 2. B1 and B2 are the corresponding B matrices, respectively.^15,16

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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