Molecule Types Asymmetric Tops | Molecule Types Asymmetric Tops |
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| Colour | Colour - set to "None" to take value from elsewhere as explained in Determining Colours and J ranges. |
| RveSelect | Only include given rovibronic symmetry - for normal use set to 'all' |
| S | Spin |
| Symmetry | Symmetry |
| Kmin | Minimum |K| to
use in basis; -1 (default) for no lower limit. This is
designed for use where there are issues with the
Hamiltonian, such as when poorly defined centrifugal
distortion constants put high K levels in unreasonable places, or simply
to reduce the size of the matrix. To plot selected
transitions use the transitions
dialog, rather than this setting as Kmin and Kmax will change
the energies and intensities. |
| Kmax | Maximum |K| to use in basis; -1 (default) for no upper limit. |
For a formal definition of the constants in terms of operators,
see asymmetric top
perturbations.
| A Reduction |
S Reduction |
||
| Origin | State Origin. | ||
| Width | Linewidth (rotation independent) for state; see Width and Lifetime effects | ||
| A | A rotational constant | ||
| B | B rotational constant | ||
| C | C rotational constant | ||
| BBar |
|
Average of rotational constants perpendicular to K axis - Alternate form for rotational constants. Currently requires the a and z axes to be same, i.e. for a Ir or Il representation to be used. | |
| BDelta |
|
Difference between rotational constants perpendicular to K axis - Alternate form for rotational constants. Currently requires the a and z axes to be same, i.e. for a Ir or Il representation to be used. | |
| DK | ΔK | DK | K4 Quartic Centrifugal Distortion |
| DJK | ΔJK | DJK | J(J+1)K2 Quartic Centrifugal Distortion |
| DJ | ΔJ | DJ | J2(J+1)2 Quartic Centrifugal Distortion |
| deltaK | δK | d2 | deltaK - A/S reduction dependent off diagonal Quartic Centrifugal Distortion |
| deltaJ | δJ | d1 | deltaJ - A/S reduction dependent off diagonal Quartic Centrifugal Distortion |
| HK | ΦK | HK | K6 Sextic Centrifugal Distortion |
| HKJ | ΦKJ | HKJ | J(J+1)K4 Sextic Centrifugal Distortion |
| HJK | ΦJK | HJK | J2(J+1)2K2 Sextic Centrifugal Distortion |
| HJ | ΦK | HJ | J3(J+1)3 Sextic Centrifugal Distortion |
| phiK | φK | h3 | A/S reduction dependent off-diagonal Sextic Centrifugal Distortion |
| phiJK | φJK | h2 | A/S reduction dependent off-diagonal Sextic Centrifugal Distortion |
| phiJ | φJ | h1 | A/S reduction dependent off-diagonal Sextic Centrifugal Distortion |
| LK | LK | K8 Octic Centrifugal Distortion | |
| LKKJ | LKKJ | J(J+1)K6 Octic Centrifugal Distortion | |
| LJK | LJK | J2(J+1)2K4 Octic Centrifugal Distortion | |
| LJJK | LJJK | J3(J+1)3K2 Octic Centrifugal Distortion | |
| LJ | LJ | J4(J+1)4 Octic Centrifugal Distortion | |
| llK | lK | A/S reduction dependent off diagonal Octic Centrifugal Distortion | |
| llKJ | lKJ | A/S reduction dependent off diagonal Octic Centrifugal Distortion | |
| llJK | lJK | A/S reduction dependent off diagonal Octic Centrifugal Distortion | |
| llJ | lJ | A/S reduction dependent off diagonal Octic Centrifugal Distortion | |
| eaa | εaa | aa spin-rotation Parameter | |
| ebb | εbb | bb spin-rotation Parameter | |
| ecc | εcc | cc spin-rotation Parameter | |
| eabbar | ½(εab + εba) | off-diagonal spin-rotation Parameter | |
| eacbar | ½(εac + εca) | off-diagonal spin-rotation Parameter | |
| ebcbar | ½(εbc + εcb) | off-diagonal spin-rotation Parameter | |
| DsN | DsN |
ΔsN | quartic spin rotation parameter |
| DsNK | DsNK | ΔsNK | quartic spin rotation parameter |
| DsKN | DsKN | ΔsKN | quartic spin rotation parameter |
| DsK | DsK | ΔsK | quartic spin rotation parameter |
| ds1 | ds1 | δsN | quartic spin rotation parameter |
| ds2 | ds2 | δsK | quartic spin rotation parameter |
| alpha | α |
Diagonal spin-spin coupling constant (=D/3) | |
| beta | β | Off-Diagonal spin-spin coupling constant (=E) | |
| wKa | multiplier of <Ja2> for linewidth; see Width and Lifetime effects | ||
| wKb | multiplier of <Jb2> for linewidth; see Width and Lifetime effects | ||
| wKc | multiplier of <Jc2> for linewidth; see Width and Lifetime effects | ||
| wBar | multiplier of <J(J+1)-K2> for linewidth; see Width and Lifetime effects | ||
| wDelta | multiplier of <J+2+J_2>/4 for linewidth; see Width and Lifetime effects | ||
