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There are two ways of calculating quantum number dependent
widths:
The two methods can be combined; the Result variable in the Custom Width Function is the width calculated by the second method. The significant difference in the two methods is in the handling of approximate quantum numbers. For example, the asymmetric top quantum number Ka is available in both, but will have integer values in method 1, but can have fractional values in method 2.
lmNone | Simply ignore the
calculated
width from the simulation. |
lmWidth | Include width in
simulation, but
do not scale the peak area. (The normalized lineshape used
means that
the peak height will scale as 1/Width) |
lmProductWidth | Include width in
simulation, and
scale peak area as width/(width
+
RefWidth). This models the case where
the result of a predissociation or other process is being
detected,
with a rate proportional to the given width, so that no
width implies
zero rate so no signal. In this case RefWidth is a
measure of the
strength of any competing process. As a special case, A RefWidth of 0
gives a peak area proportional to width. |
lmProduct | Discard width from simulation but scale peak area as width/(width + RefWidth) or just width if RefWidth=0. This will give results the same as lmProductWidth if the molecular widths are rather smaller than the instrumental resolution, but can be rather faster to calculate. |
lmParentWidth | Include width in
simulation, and
scale peak area as 1/(width
+
RefWidth). This models the case where
predissociation or other process results in loss of the
species being
detected, so the larger the width (=rate) the smaller the
signal. In
this case RefWidth
is the
linewidth in the absence of the loss process. |
lmParent | Discard width from simulation but scale peak area as 1/(width + RefWidth). This will give results the same as lmParentWidth if the molecular widths are rather smaller than the instrumental resolution, but can be rather faster to calculate. |
lmGateWidth | Include width in
simulation, and
scale peak area as exp(-width
*
RefWidth). This models detecting
fluorescence excited by a short pulse, where the
integration (=gate)
time is less than the duration of the fluorescence. Only a
fraction of
the florescence is then detected from states with a long
lifetime (and
thus small width), so transitions involving these states
appear
relatively weakly. In this case RefWidth
is proportional to the gate
width. |
lmGate | Discard width from simulation but scale peak area as exp(-width * RefWidth). This will give results the same as lmGateWidth if the molecular widths are rather smaller than the instrumental resolution, but can be rather faster to calculate. |