A new set of bending Td symmetry coordinates for MX4 molecules
Article first published online: 2 OCT 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 32, pages 2771–2773, 15 December 2013
How to Cite
How to cite this article: J. Comput. Chem. 2013, 34, 2771–2773. DOI: 10.1002/jcc.23447.
- Issue published online: 4 NOV 2013
- Article first published online: 2 OCT 2013
- Manuscript Accepted: 8 SEP 2013
- Manuscript Revised: 6 AUG 2013
- Manuscript Received: 16 MAY 2013
- bending coordinates;
The conventional set of Td symmetry coordinates for the bending modes of MX4 molecules can lead to ambiguous geometries when displacements from equilibrium are large. It is proposed here to use internal coordinates that are haversines of the bending angles divided by their sum. The A1 representation becomes a constant, enabling recovery of the bending angles unambiguously, analytically, and without approximation. © 2013 Wiley Periodicals, Inc.