Asymmetric Top State

This allows setting rotational constants and other values specific to each state in the molecule.

Settings

ColourColour - set to "None" to take value from elsewhere.
SSpin
SymmetrySymmetry
KminMinimum |K| to use; -1 (default) for no lower limit.
KmaxMaximum |K| to use; -1 (default) for no upper limit.

Parameters


A
Reduction
S
Reduction

Origin

State Origin.
Width

Linewidth (rotation independent) for state.
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
BDelta

Difference between rotational constants perpendicular to K axis - Alternate form for rotational constants
DKΔK DK K4 Quartic Centrifugal Distortion
DJKΔJK DJK J(J+1)K2 Quartic Centrifugal Distortion
DJΔJ DJ J2(J+1)2 Quartic Centrifugal Distortion
deltaKδK d2 deltaK - A/S reduction dependent off diagonal Quartic Centrifugal Distortion
deltaJδJ d1 deltaJ - A/S reduction dependent off diagonal Quartic Centrifugal Distortion
HKΦK HK K6 Sextic Centrifugal Distortion
HKJΦKJ HKJ J(J+1)K4 Sextic Centrifugal Distortion
HJKΦJK HJK J2(J+1)2K2 Sextic Centrifugal Distortion
HJΦK HJ J3(J+1)3 Sextic Centrifugal Distortion
phiKφK h3 A/S reduction dependent off-diagonal Sextic Centrifugal Distortion
phiJKφJK h2 A/S reduction dependent off-diagonal Sextic Centrifugal Distortion
phiJφJ h1 A/S reduction dependent off-diagonal Sextic Centrifugal Distortion
LKLK
K8 Octic Centrifugal Distortion
LKKJLKKJ
J(J+1)K6 Octic Centrifugal Distortion
LJKLJK
J2(J+1)2K4 Octic Centrifugal Distortion
LJJKLJJK
J3(J+1)3K2 Octic Centrifugal Distortion
LJLJ
J4(J+1)4 Octic Centrifugal Distortion
llKlK
A/S reduction dependent off diagonal Octic Centrifugal Distortion
llKJlKJ
A/S reduction dependent off diagonal Octic Centrifugal Distortion
llJKlJK
A/S reduction dependent off diagonal Octic Centrifugal Distortion
llJlJ
A/S reduction dependent off diagonal Octic Centrifugal Distortion
eaaεaa aa spin-rotation Parameter
ebbεbb bb spin-rotation Parameter
eccεcc cc spin-rotation Parameter
eabbar½(εab + εba) off-diagonal spin-rotation Parameter
eacbar½(εac + εca) off-diagonal spin-rotation Parameter
ebcbar½(εbc + εcb) off-diagonal spin-rotation Parameter
DsNDsN
ΔsN quartic spin rotation parameter
DsNKDsNK ΔsNK quartic spin rotation parameter
DsKNDsKN ΔsKN quartic spin rotation parameter
DsKDsK ΔsK quartic spin rotation parameter
ds1ds1 δsN quartic spin rotation parameter
ds2ds2 δsK quartic spin rotation parameter
alphaα
Diagonal spin-spin coupling constant (=D/3)
betaβ Off-Diagonal spin-spin coupling constant (=E)
wKa

multiplier of <Ja2> for linewidth
wKb

multiplier of <Jb2> for linewidth
wKc

multiplier of <Jc2> for linewidth
wBar

multiplier of <J(J+1)-K2> for linewidth
wDelta

multiplier of <J+2+J_2>/4 for linewidth