%0 Journal Article %1 JCC:JCC23447 %A Schmidling, David %D 2013 %J Journal of Computational Chemistry %K chemistry coordinate mechanics physics quantum spectroscopy unread %N 32 %P 2771--2773 %R 10.1002/jcc.23447 %T A new set of bending Td symmetry coordinates for MX4 molecules %U http://dx.doi.org/10.1002/jcc.23447 %V 34 %X 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.

@article{JCC:JCC23447, abstract = {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.}, added-at = {2013-11-08T00:10:50.000+0100}, author = {Schmidling, David}, biburl = {https://www.bibsonomy.org/bibtex/2dcac5c79b1f65b7ecda7c230992b4c48/drmatusek}, doi = {10.1002/jcc.23447}, interhash = {3762d10cdc3448510c3f4474c2956be4}, intrahash = {dcac5c79b1f65b7ecda7c230992b4c48}, issn = {1096-987X}, journal = {Journal of Computational Chemistry}, keywords = {chemistry coordinate mechanics physics quantum spectroscopy unread}, month = dec, number = 32, pages = {2771--2773}, timestamp = {2013-11-08T00:10:50.000+0100}, title = {A new set of bending Td symmetry coordinates for MX4 molecules}, url = {http://dx.doi.org/10.1002/jcc.23447}, volume = 34, year = 2013 }