J/A+A/445/361 Transition probabilities in the HD molecule (Abgrall+, 2006)
Theoretical calculations of excited rovibrational levels of HD.
Term values and transition probabilities of VUV electronic bands.
Abgrall H., Roueff E.
<Astron. Astrophys. 445, 361 (2006)>
=2006A&A...445..361A 2006A&A...445..361A
ADC_Keywords: Atomic physics
Keywords: molecular processes - molecular data - line: identification -
radiation mechanisms: general
Abstract:
In this paper, we derive the theoretical properties of rovibrational
levels belonging to excited B, C, B', and D electronic states of HD.
We compute the eigenvalues and eigenfunctions of the nuclear coupled
Schroedinger equations using ab initio electronic molecular properties
available in the literature. Transition wavenumbers and spontaneous
emission probabilities are calculated for all transitions belonging to
B-X, C-X, B'-X, and D-X electronic band systems of HD when the upper
rotational quantum number is below or equal to 10. We compare our
results with available experimental values: the accuracy in the
wavenumbers is on the order of 3 reciprocal centimetres, whereas the
intensity properties are satisfactorily reproduced. The origin of the
remaining discrepancies is analyzed.
Description:
Tables 5-10 display up to the rotational quantum number J'=10, our
calculated term values, total emission probabilities and total
dissociation probabilities for the rovibronic levels of B, C+, B', D+,
C- and D- states. (B, C+, B', D+ levels have e parity [(-1)**J'] and
C- and D- states have f parity [(-1)**(J'+1)]). Only levels with the
same value of J' and the same parity are coupled together by
rotational or radial coupling. We have labelled the states according
to the Born-Openheimer (B.O.) electronic state of greatest electronic
weight factor as defined in equation (2) of the accompanying paper
inside each e or f manifold.
Equation (2): ρ(T)= integral{(fSTvJ(R))2dR}
For each rotational quantum number J' and inside each parity e or f we
also indicate nu, the order of the level sorted with increasing
energy term values irrespective of the B.O. state label, starting from
the value of 1.
Tables 11-16 display the spontaneous emission transition probabilities
and compare our calculated transition wavenumbers with experimental
ones. Values have been calculated up to J'=10. The calculated
transition wavenumber expressed in reciprocal centimeters, is the
difference between our calculated upper rovibronic energy term and the
value corresponding to the lower electronic X state. When available,
we have used experimental values derived for X levels.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
table5.dat 89 475 Data for the levels of B state
table6.dat 89 150 Data for the levels of C+ state
table7.dat 89 105 Data for the levels of B' state
table8.dat 89 29 Data for the levels of D+ state
table9.dat 89 151 Data for the levels of C- state
table10.dat 89 198 Data for the levels of D- state
table11.dat 47 14414 Data for the transitions of B states
table12.dat 47 4748 Data for the transitions of C+ states
table13.dat 47 3213 Data for the transitions of B' states
table14.dat 47 933 Data for the transitions of D+ states
table15.dat 47 2482 Data for the transitions of C- states
table16.dat 47 3257 Data for the transitions of D- states
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See also:
J/A+AS/117/561 : Rovibrational dipole matrix elements for CO (Hure+ 1996)
J/A+AS/141/297 : H2 total transition probability (Abgrall+, 2000)
Byte-by-byte Description of file: table[56789].dat table10.dat
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Bytes Format Units Label Explanations
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2- 3 I2 --- v Vibrational quantum number
6- 7 I2 --- nu Order of e-parity vibrational levels
10- 11 I2 --- J Rotational quantum number
14- 22 E9.4 --- rho(B) Fraction of the B.O. state B (cf eq.(2)) (2)
25- 33 E9.4 --- rho(C) Fraction of the B.O. state C (cf eq.(2)) (2)
36- 44 E9.4 --- rho(B') Fraction of the B.O. state B' (cf eq.(2)) (2)
47- 55 E9.4 --- rho(D) Fraction of the B.O. state D (cf eq.(2)) (2)
58- 67 F10.2 cm-1 E(v,J) Term value of the state (x,v,J) where x is
B in table5, C+ in table6, D+ in table7,
C- in table8, C- in table9, D- in table10.
70- 78 E9.4 s-1 At Total emission probability towards X
81- 89 E9.4 s-1 Ac Total dissociation probability towards the
continuum of X
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Note (2): See details in the "Description" section above
Note that rho(B) and rho(B') are equal to 0 in tables 9 and 10.
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Byte-by-byte Description of file: table1[123456].dat
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Bytes Format Units Label Explanations
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2- 3 I2 --- v1 Vibrational quantum number of upper state
5- 6 I2 --- J1 Rotational quantum number of upper state
8- 9 I2 --- v0 Vibrational quantum number of lower state
11- 12 I2 --- J0 Rotational quantum number of lower state
14- 22 E9.4 s-1 A Spontaneous emission transition probability:
(B - X) for table11, (C+ - X) for table12,
(B' - X) for table13, (D+ - X) for table14 and
(C- - X) for table15, (D- - X) for table16
24- 33 F10.2 cm-1 Etr Transition energy
35- 44 F10.2 cm-1 o-c ?=- Difference between the observed and
calculated transition energy
46- 47 I2 --- mn Code about technique and determination (G1)
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Global notes:
Note (G1): Meaning of the mn code:
m indicates the technique used to derive the energy level of the lower
X rovibrational state.
m=1: experimental X term value from Dabrowski and Herzberg (1976,
Canadian Journal of physics, 54, 525)
m=2: calculated X term value of Wolniewicz (1995) which takes into
account the non-adiabatic correction and is close to
experiment, when available, up to 0.01cm^-1
m=3: none of the former X terms values is available and we have
used our calculated X terms which do not include
non-adiabatic corrections and can differ up to 4cm-1 from the
experiment. (This case occurs only for J"=10)
n values refer to the experimental determination of transition
wavenumbers:
n=0: no experimental information
n=1: Dabrowski and Herzberg (1976, Canadian Journal of physics, 54, 525)
n=2: Dehmer and Chupka (1983, J. Chem. Phys., 79, 1569, Tables 14 and 16)
n=3: Takezawa and Yanaka (1972, J. Chem. Phys., 56, 6125, Table 16)
n=4: Monfils (1965, J. Mol.Spectroscopy, 15, 265, Tables 14 and 16)
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Acknowledgements: Evelyne Roueff, evelyne.roueff(at)obspm.fr
(End) Patricia Vannier [CDS] 23-Oct-2005