Molecule Types Asymmetric Tops <Prev Next>

Asymmetric Top Molecule

These are the settings for an asymmetric 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 resolved.
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 that is often found. For example the E+ and E- Wang matrices will alternate in J for selected point groups - see Axis systems and symmetries for asymmetric tops for more details.
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.
PointGroup Point group - C1, Ci, C2, Cs, D2, C2v, C2h or D2h
Representation Representation - Ir, IIr, IIIr, Il, IIl or IIIl
SReduction Use Watson's S reduction (as opposed to A).
eeWt Statistical weight for ee levels for totally symmetric vibronic states. The weights will be permuted appropriately for vibronic states of other symmetries. Note that any nucleus for which hyperfine structure is to be calculated should not be included in calculating the statistical weights.
eoWt Statistical weight for eo levels for totally symmetric vibronic states.
oeWt Statistical weight for oe levels for totally symmetric vibronic states.
ooWt Statistical weight for oo levels for totally symmetric vibronic states.
C2zAxis a, b, or c; C2 axis in C2v, C2 or C2h; axis perpendicular to symmetry plane in Cs - see Axis systems and symmetries for asymmetric tops
C2xAxis a, b, or c; out of plane axis in C2v
PseudoC2v Ignore any operators breaking C2v symmetry - see Pseudo C2v Symmetry
FakeSym Turn off transition moment test - see the discussion in Pseudo C2v Symmetry
PhaseAdjust Multiply the basis states by a phase factor chosen to reduce the number of imaginary matrix elements. The factors are:

K even, +
K even, -
K odd, +
K odd, -
N even
1
-i
i
-1
N odd
i
-1
1
-i
See the description of the basis states used.

Parameters

Abundance Abundance of this isotope; default is 1