Saturday, 5 November 2016

notation - How are point group character tables typeset correctly?


I want to know how to typeset character tables of point groups correctly. Consider the following two extremes using the C2v (or is it C2v?) point group as an example.


Firstly, one where all the symbols (except for the symbols denoting vertical) are cursive (your default LaTeX math mode behaviour):


C2v character table in full math mode


Second, a table where all the symbols are in roman font.


C2v character table fully roman


Which is correct? Or is it a mixture?



Answer



Notations and conventions used for the description of symmetry in rigid molecules are established in Notations and conventions in molecular spectroscopy: Part 2. Symmetry notation (IUPAC Recommendations 1997):




Symbols for symmetry operators are printed italic, with sub- and super-scripts that are upright except for the variables k and n which are replaced by numbers for a specific operator.



For example:
E – identity operator
σ – reflection operator for reflection across a general plane
σh – reflection operator for reflection across a horizontal plane
σv – reflection operator for reflection across a vertical plane
Cnkn-fold rotation operator for k successive rotations through an angle of 2π/n about an n-fold rotation axis, where n=2,3,; k=1,2,,(n1)
Snkn-fold rotation-reflection operator for k successive rotation-reflections about an n-fold rotation-reflection axis for a rotation through an angle of 2π/n followed by a reflection in a plane perpendicular to the axis, where n=2,3,; k=1,2,,(n1)
i – inversion operator through the centre of symmetry



Likewise,



Symbols for symmetry groups are printed italic with upright subscripts, following common usage.



For example:
Cn, S2n, Dn, Dnh, Dnd, Cnv, Cnh, T, Th, Td, O, Oh, Ih, Cv, Dh


However,



Symbols for irreducible representations of point groups, which are usually called symmetry species in spectroscopy, are printed upright.




For example:
A, B, E, A1, A2




The example table given in the question should thus be typeset as follows:


C2v character table with correct formatting


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