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. =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): {rho}(T)= integral{(f_STvJ_(R))^2^dR} 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: -------------------------------------------------------------------------------- FileName Lrecl Records Explanations -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- See also: J/A+AS/117/561 : Rovibrational dipole matrix elements for CO (Hure+ 1996) J/A+AS/141/297 : H_2_ total transition probability (Abgrall+, 2000) Byte-by-byte Description of file: table[56789].dat table10.dat -------------------------------------------------------------------------------- Bytes Format Units Label Explanations -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- 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. -------------------------------------------------------------------------------- Byte-by-byte Description of file: table1[123456].dat -------------------------------------------------------------------------------- Bytes Format Units Label Explanations -------------------------------------------------------------------------------- 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) -------------------------------------------------------------------------------- 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) -------------------------------------------------------------------------------- Acknowledgements: Evelyne Roueff, evelyne.roueff(at)obspm.fr ================================================================================ (End) Patricia Vannier [CDS] 23-Oct-2005