The asymmetric top Hamiltonian used is
either of the A or S standard reduced forms proposed by Watson
(Watson, 1977). The SReduction flag at the Molecule level determines which one, with a setting of
false implying the A reduction is used. When reporting these constants
it is important to specify both the reduction and the axis system used.
The different forms of the centrifugal distortion terms do not have a simple relationship:
|
A reduction |
Quartic |
|
Sextic |
|
Octic |
|
|
S reduction |
Quartic |
|
Sextic |
|
Octic |
|
Note that various symbols are in use for many of the centrifugal distortion constants; in particular different symbols are typically used for the A and S reduction constants rather than as here. Some of these are listed below, together with the name PGOPHER uses.
PGOPHER |
A reduction |
S reduction |
A |
A |
|
B |
B |
|
C |
C |
|
BBar |
|
|
Bdelta |
|
|
DJ |
ΔJ |
DJ |
DJK |
ΔJK |
DJK |
DK |
ΔK |
DK |
deltaJ |
δJ |
d1 |
deltaK |
δK |
d2 |
HJ |
ΦJ |
HJ |
HJK |
ΦJK |
HJK |
HKJ |
ΦKJ |
HKJ |
HK |
ΦK |
HK |
phiJ |
φJ |
h1 |
phiJK |
φJK |
h2 |
phiK |
φK |
h3 |
LJ |
LJ |
|
LJJK |
LJJK |
|
LJK |
LJK |
|
LKKJ |
LKKJ |
|
LK |
LK |
|
llJ |
lJ |
|
llJK |
lJK |
|
llKJ |
lKJ |
|
llK |
lK |
|