Molecule Types Linear Molecules <Prev Next>

Linear Molecule

These are the settings for a linear molecule as a whole, i.e. those common to all states (but perhaps different for different isotopologues).

Settings

nNuclei Number of nuclei to calculate hyperfine structure for. Leave this at 0 unless you want the hyperfine structure simulated.
Jmin Minimum J to use in calculation - set to -1 (default) to use value from the species.
Jmax Maximum J to use in calculation - set to -1 (default) to use value from the species.
Colour Colour - set to "None" to take value from elsewhere as explained in Determining Colours and J ranges.
JAdjustSym If set, energy level plots and Fortrat diagrams will take account of the alternation in symmetry with J. For linear molecules a given energy level will typically alternate between + and - parity with J (hence the e/f notation). Note that this should be set to False if simulating hyperfine structure as otherwise confusing results can be obtained.
BlockMatrix Set to force check of Hamiltonian matrix for factorization into blocks before diagonalization. If blocks are found, these are diagonalized separately, ensuring states that have no connecting matrix elements are not accidentally mixed if the eigenvalues happen to be very close. In principle, if full use is made of symmetry and states are separated into separate manifolds as appropriate, this should not be necessary but can easily happen if selected terms in the Hamiltonian are zero or interactions between states are omitted.
Symmetric Set true if the molecule has a centre of symmetry, and g or u must be specified for individual states.
SymWt Statistical weight of symmetric rotational levels. Ignored if no centre of symmetry. See Making a linear molecule data file for how to set this up. Note that any nucleus for which hyperfine structure is to be calculated should not be included in calculating the statistical weights.
AsymWt Statistical weight of asymmetric rotational levels. Ignored if no centre of symmetry.
RSquaredH Set to use the R2 Hamiltonian rather than the default N2 form.
ShowJ Show J in state label.
ShowOmega Show Omega in state label.
ShowN Show N in state label.
ShowFNumber Show F Number in state label.
Showef Show e/f symmetry in state label.

Parameters

Abundance Abundance of this isotope; default is 1