| NSYM |
Hyperfine
structure in a linear/symmetric rotor with a
single quadrupolar nucleus
|
This is a
simple predictive program as found in the EXETER group.
The changes made concern only commenting and output.
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| ASQ1P |
Prediction of hyperfine structure in
a rotor with a single quadrupolar nucleus
|
This program calculates the nuclear quadrupole splitting
structure for an asymmetric top with a single quadrupolar
nucleus. The calculation is only first order but the
program is tailored towards producing quick diagnostic
plots for confrontation with spectra.
ASQ1P calculates frequency shifts, relative
intensities, as well as coefficients a and b
of caa and cbb
in the expression:
nhyperfine = nhyperfinefree
+ a caa + b cbb
These coefficients can then be used in an external least
squares program to fit caa
and cbb from just the splittings,
and/or to derive hyperfine free transition frequencies.
The recommended extension for data is .ASQ
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| ASQ1P.FOR |
The listing |
| ASQ1P.EXE |
Windows executable |
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| H2OHCLAR.ASQ |
Specimen data set for the trimer
(H2O...HCl)...Ar. Please note that, as implied by
the primes, the quantum numbers of the
upper level should come first. If the
transition declared in this way is a
P-type transition (J' < J'')
then you will find that in the output the
program will change the arrow direction
and the order of the labels. The arrow
direction will still be consistent with
the implication in the input that E(J')
> E(J''). When in
doubt you can always check against
Appendix I of the 3rd edition of
Gordy&Cook.
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| H2OHCLAR.RES |
Results file for the
data above |
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|
 |
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| Q2FIT |
Fitting of nuclear quadrupole
coupling in a rotor with up to 2 quadrupolar
nuclei
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The program has an excellent pedigree since its
predecessor was written in Flygare's group (by W.G.Read).
Q2FIT fits transitions assigned in the I,F
coupling scheme of the two nuclear spins with rotation,
the calculation is in full diagonalization and includes
spin-rotation and spin-spin terms. We have actually
switched to SPFIT for such
problems, but Q2FIT is sometimes useful for comparisons.
The main limitation is that on the fitted off-diagonal
quadrupolar tensor components, since only either cab
or cac can be fitted. There is
also no factorisation.
The recommended that extension for data files is .Q2S
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| Q2FIT.FOR |
The listing |
| Q2FIT.EXE |
Windows executable |
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| VHCL.Q2S |
The data
set for the H-bonded complex vinyl
fluoride...HCl (only the Cl nucleus), for
which a particularly strong quadrupole
mediated perturbation has been fitted, J.Chem.Phys.
93,3054(1990) |
| VHCL.RES |
Results
for the above |
| ARCLCN.Q2S |
The data
set for the vdWaals complex Ar...ClCN (Cl
and N nuclei) set up from results in J.Chem.Phys.
75,631(1981) and reproducing the
constants therein |
| ARCLCN.RES |
Results
for the above |
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| QDIAG |
Diagonalization of the inertial
quadrupole tensor (with errors)
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| QPRINC |
Rotation of the nuclear quadrupole
tensor
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QDIAG diagonalizes the inertial quadrupole tensor and
the features are as follows:
- calculation of principal tensor
components and their errors
- calculation of direction cosines
and their errors
- calculation of quadrupolar
rotation angles and their errors
- constants fitted by SPFIT, i.e.
(3/2)caa, (cbb-ccc)/4
etc. can be plugged in directly
- input is always taken from the top
of the file QDIAG.INP
- there is no explicit output to
disk so for hardcopy use a pipeline such as QDIAG>qdiag.out
QPRINC serves to predict the inertial tensor from
guessed principal quadrupole components and the angular
difference between the inertial and principal quadrupole
tensors. As for QDIAG the data is taken automatically from the top of
the file QPRINC.INP, and if you want hardcopy use the pipeline QPRINC>qprinc.out.
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| QDIAG.FOR |
The listing |
| QDIAG.EXE |
Windows
executable |
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| QDIAG.INP |
Several
examples of literature tensors for QDIAG. Only the top declaration is
read by the program. |
| QDIAG.OUT |
Results
for the data set as above obtained with
the pipeline command QDIAG>qdiag.out |
| QDIAGA.OUT |
Results for diagonal quadrupole
components specified as (3/2)caa
and (cbb-ccc)/4
obtained by bringing one of the lower
declarations in QDIAG.INP to the top. |
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| QPRINC.FOR |
The
listing |
| QPRINC.EXE |
Windows
executable |
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| QPRINC.INP |
Specimen
data, rotation is only in the ab=xz
plane |
| QPRINC.OUT |
Results
for the above |
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