Transition emission probabilities from B (Lyman), C (Werner), B', D rovibrational levels towards X
Continuum emission Probabilities for B-X (Lyman), C-X (Werner), B'-X and D-X bands of
the H2 molecule
The data display the transition probabilities towards the dissociation continuum of H
2 into 2 ground state hydrogen atoms.
for the first 25 rotational quantum numbers , J' , of upper states
The semiempirical calculation method and comparison with experiment are described in the paper:
Abgrall, H., Roueff, E., Liu, X., Shemansky D.E. 1997,
Astroph. J., 481, 557-566
The package contains 51 ascii data file and 2 fortran files which can read the data if necessary.
The first line of each data file displays parameters for the fortran files
The tables contain:
a)The calculated energies (E
v) of excited rovibronic levels in wavenumber unit with origin
taken at 118377.2 cm
-1above H
2 fontamental rovibrational state X (v=0, J=0)),
close to the
dissociation value into the atoms H(1s) and H(2s).
b)The proportion of mixing between the electronic states.
c)The emission probabilities from upper excited levels (E in the tables) towards
the continuum of lower X levels (F in the tables) for each emission branch (R, P, or Q).
This section is divided in subsections of five columns for emission probabilities.
Columns'entries are described by the head lines begining by K.E. and indicate the
vibrational number of upper E states.
Lines'entries are the kinetic energy of dissociation into H(1s)+H(1s), E
k in wavenumber unit
E
k goes from 0 to 26911 cm
-1 and the size of the steps is adapted to the structure of each emission profile.
Continuum emission probabilities are in unit of s
-1/Hartree,
(1 Hartree = 219474.631 cm
-1)
The transition energy of the transition (E
t) may be obtained by:
E
t= (E
v+118377.2)-(E
k+D
00)
where D
00 is the dissociation energy of H
2 into 2 atoms H(1s)
D00= 36118.069 cm
-1
Files with two emission branches
Case of R and P transitions
Their label are RPcontj* , where * is replaced by the rotational number of upper state
The data refer to emission from B, C
+, B', and D
+ corresponding to the
u
+ symetry. The resulting coupled states keep the name of their dominant character
We present in successive sections the data for B, C
+, B', and D
+ label and
inside each label section we show first the R-branch emission, then the P-branch.
There are 25 files of this type:
RPcontj01,
RPcontj02,
RPcontj03,
RPcontj04,
RPcontj05
RPcontj06,
RPcontj07,
RPcontj08,
RPcontj09,
RPcontj10
RPcontj11,
RPcontj12,
RPcontj13,
RPcontj14,
RPcontj15
RPcontj16,
RPcontj17,
RPcontj18,
RPcontj19,
RPcontj20
RPcontj21,
RPcontj22,
RPcontj23,
RPcontj24,
RPcontj25
The files can be read by using
lec2BR.f
Files with one emission branch
Case of Q transitions
Their label are Qcontj* , where * is replaced by the rotational number of upper state
The data refer to emission from C
- and D
- corresponding to the
U
- symetry. The resulting coupled states keep the name of their dominant character
We present in successive sections the data for C
- and D
- label
There are 25 files of this type:
Qcontj01,
Qcontj02,
Qcontj03,
Qcontj04,
Qcontj05
Qcontj06,
Qcontj07,
Qcontj08,
Qcontj09,
Qcontj10
Qcontj11,
Qcontj12,
Qcontj13,
Qcontj14,
Qcontj15
Qcontj16,
Qcontj17,
Qcontj18,
Qcontj19,
Qcontj20
Qcontj21,
Qcontj22,
Qcontj23,
Qcontj24,
Qcontj25
The files can be read by using
lec1BR.f
Case of P(1) transitions
There is only one file:
Pcontj00,
which is related to J'=0 levels.
The data refer to emission from B and B', with J'=0 rotational number.
There is no rotational coupling and only B and B' (u+ symetry) are coupled via radial coupling.
Only the P emission branch occurs.
The file displays first the emission for B, then for B'
It can be read by
lec1BR.f
dissociation value into H(1s) +H(2s) , D
0(H(1s)+H(2s))
When spin orbit coupling is not taken into account, H(2s) and H(2p) have the same energy levels.
Therefore:
D
0(H(1s)+H(2s))= D
00 +R
H*(1/1-1/4)
D
00=D
0(H(1s)+H(1s)) is the dissociation energy of H2(v=0,J=0) into 2 H(1s) atoms.
R
H is the H Rydberg constant (ionization energy of spinless atomic hydrogen H(1s) )
By using the paper of L. Wolniewicz J.Chem.phys., 103, 1792-9, 1995, the values are:
D
00=36118.069 cm
-1
R
H=109678.7717 cm
-1
Update January 4th 2006
Some files of the Q branches where incorrectly reproduced from our calculations
in the last version and have been corrected.
Moreover we have increased the number of significative digits of the kinetic energy steps
for the files RPcontj12, RPcontj14, Qcontj13 to include one very narrow peak due to
shape resonance at J''=13
A complete description of the quasibound states due to shape resonances can be found in
D. W. Schwenke, Theor. Chim. Acta, 74, 381-402, 1988
For the higher J" value, there are 2 quasibound states, the upper is generally broad enough
to appear in our profile but the lower is too narrow to be easily shown .
It is better to consider it as bound state.
We list these very narrow quasibound states below:
- J", v", Ek
- 25, 5, 1121.7
- 24, 5, 233.8
- 23, 6, 722.1
- 22, 6, 38.1
- 22, 7, 1181.8
- 21, 7, 510.0
- 19, 8, 331.0
- 17, 9, 228.5
- 15, 10, 189.6
- 4, 14, 1.0
We have calculated the emission probabilities from B, C, B' D towards these
quasibound rovibrational levels of X ground state.
We are at your disposal to give you more explanations.
You can write to:
e-mail: herve.abgrall@obspm.fr
e-mail: evelyne.roueff@obspm.fr
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