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A new set of bending T d symmetry coordinates for MX 4 molecules
Author(s) -
Schmidling David
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23447
Subject(s) - bending , symmetry (geometry) , physics , representation (politics) , set (abstract data type) , molecule , generalized coordinates , geometry , constant (computer programming) , mathematical physics , mathematics , classical mechanics , mathematical analysis , quantum mechanics , computer science , thermodynamics , programming language , politics , political science , law
The conventional set of T d symmetry coordinates for the bending modes of MX 4 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 A 1 representation becomes a constant, enabling recovery of the bending angles unambiguously, analytically, and without approximation. © 2013 Wiley Periodicals, Inc.