Molecule Types Symmetric Tops <Prev Next>

Symmetric Top State

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

Settings

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 Electron Spin
Symmetry Symmetry
Kmin Minimum |K| to use; "all" (default) for no lower limit.
Kmax Maximum |K| to use; "all" (default) for no upper limit.

Parameters

The Hamiltonian used is:
Origin
+ BJ(J+1) + (C-B)K2
+ (-2Cζ + ηJ*JSq + ηK*KSq) lK
- DJJ2(J+1)2 - DJKJ(J+1)K2 - DKK4
+ HJJ3(J+1)3 + HJKJ2(J+1)2K2 + HKJJ(J+1)K4 + HKK6
+ LJJ4(J+1)4 + LJJKJ3(J+1)3K2 + LJKJ2(J+1)2K4 + LKKJJ(J+1)K6 + LKK8
with the following off-diagonal matrix elements:
<J, K+2, l+1|H|J, K, l-1> = ½ (q+ + DqJJ(J+1) + DqK(K2+(K+2)2)) ( (J(J+1) - K(K-1)) (J(J+1) - K(K+1)) )½
<J, K+2, l-1|H|J, K, l+1> = ½ q- ( (J(J+1) - K(K-1)) (J(J+1) - K(K+1)) )½
<J, K+1, l-1|H|J, K, l+1> = (r + DrJJ(J+1) + DrK(K2+(K+1)2)) (2K+1) (J(J+1) - K(K+1))½

Origin State Origin.
Width Linewidth (rotation independent) for state; see Width and Lifetime effects
B Rotational constants perpendicular to symmetry axis.
C A or C - the rotational constant about symmetry axis.
DJ J2(J+1)2 Quartic Centrifugal Distortion
DJK J(J+1)K2 Quartic Centrifugal Distortion
DK K4 Quartic Centrifugal Distortion
zeta=ζ Coriolis coupling constant.
etaJ=ηJ J(J+1) dependence of Coriolis coupling constant.
etaK=ηK K2 dependence of Coriolis coupling constant.
qplus=q+ l doubling constant.
qminus=q- l doubling constant.
r l doubling constant.
DqJ Centrifugal distortion of l doubling constant.
DqK Centrifugal distortion of l doubling constant.
HJ J3(J+1)3 Sextic Centrifugal Distortion
HJK J2(J+1)2K2 Sextic Centrifugal Distortion
HKJ J(J+1)K4 Sextic Centrifugal Distortion
HK K6 Sextic Centrifugal Distortion
LJ J4(J+1)4 Octic Centrifugal Distortion
LJJK J3(J+1)3K2 Octic Centrifugal Distortion
LJK J2(J+1)2K4 Octic Centrifugal Distortion
LKKJ J(J+1)K6 Octic Centrifugal Distortion
LK K8 Octic Centrifugal Distortion
wK multiplier of <K2> for linewidth; see Width and Lifetime effects
wJ multiplier of <J(J+1)-K2> for linewidth; see Width and Lifetime effects