Sign reversal of the spin-orbit constant for the C 3Π u state of N2

Journal of Chemical Physics

Volumn 129, Issue 16, 2008, Pages

  Ndome, H ^a   Hochlaf, M ^a   Lewis, B R ^b   Heays, A N ^b   Gibson, S T ^b   Lefebvre Brion, H ^c  

^a Université Paris Est Créteil   (France)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

^c UNIVERSITÉ PARIS SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ORBITS; SULFUR COMPOUNDS;

AB INITIO; AB INITIO CALCULATIONS; ENERGY CURVES; INTERACTION LEVELS; INTERNUCLEAR DISTANCES; MOLECULAR NITROGENS; MULTIREFERENCE CONFIGURATIONS; ORBITAL CONFIGURATIONS; SIGN REVERSALS;

SPIN DYNAMICS;

EID: 55349129947     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2990658     Document Type: Article

References (26)

1. B. R. Lewis, S. T. Gibson, W. Zhang, H. Lefebvre-Brion, and J. -M. Robbe, J. Chem. Phys. 0021-9606 10.1063/1.1869986 122, 144302 (2005).
2. A. Lofthus and P. H. Krupenie, J. Phys. Chem. Ref. Data 6, 113 (1977), and references therein. 0047-2689
3. H. Lefebvre-Brion and R. W. Field, The Spectra and Dynamics of Diatomic Molecules (Elsevier, Amsterdam, 2004), p. 185.
4. A. Budó, Z. Phys. 0044-3328 10.1007/BF01341523 96, 219 (1935).
5. P. K. Carroll and R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1697107 43, 2170 (1965).
6. J. W. Ledbetter, Jr. and K. Dressler, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(76)90303-9 63, 370 (1976).
7. J. W. Ledbetter, Jr., J. Chem. Phys. 0021-9606 10.1063/1.435293 67, 3400 (1977).
8. B. R. Lewis, K. G. H. Baldwin, J. P. Sprengers, W. Ubachs, G. Stark, and K. Yoshino, J. Chem. Phys. 129, 164305 (2008). 0021-9606
9. J. M. Robbe, Ph.D. thesis, University of Lille, 1978.
10. H. H. Michels, Adv. Chem. Phys. 0065-2385 10.1002/9780470142646.ch3 45, 225 (1981).
11. S. L. Guberman, Geophys. Res. Lett. 0094-8276 10.1029/91GL01157 18, 1051 (1991).
12. C. E. Dateo, personal communication (November, 2004).
13. H. Partridge, personal communication (March, 2001).
14. J. M. Robbe, personal communication (October, 2001).
15. D. Spelsberg and W. Meyer, J. Chem. Phys. 0021-9606 10.1063/1.1400139 115, 6438 (2001).
16. MOLPRO, a package of ab initio programs written by H. -J. Werner and P. J. Knowles. See http://www.molpro.net for further details.
17. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
18. P. J. Knowles and H. -J. Werner, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(85)80025-7 115, 259 (1985).
19. H. -J. Werner and P. J. Knowles, J. Chem. Phys. 0021-9606 10.1063/1.455556 89, 5803 (1988).
20. P. J. Knowles and H. -J. Werner, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)87412-8 145, 514 (1988).
21. V. Brites, D. Hammout̀ne, and M. Hochlaf, J. Phys. B 0953-4075 10.1088/0953-4075/41/4/045101 41, 045101 (2008), and references therein.
22. B. R. Lewis, A. N. Heays, S. T. Gibson, H. Lefebvre-Brion, and R. Lefebvre, J. Chem. Phys. 129, 164306 (2008).
23. B. R. Johnson, J. Chem. Phys. 0021-9606 10.1063/1.436421 69, 4678 (1978).
24. V. E. Haverd, B. R. Lewis, S. T. Gibson, and G. Stark, J. Chem. Phys. 0021-9606 10.1063/1.2134704 123, 214304 (2005).
25. In Ref., a coupled-channel study of rotational predissociation linewidths for the b Π1 u (v=3) level of N 14 2 provided constraints on the value of the spin-orbit constant for the C (v=9) level, assuming that A9 was positive. Following the new experimental results of Ref., it is likely that this assumption was incorrect. Therefore, the results of Ref. have been reinterpreted, assuming a negative value for A9, providing the additional data point in Fig.,-10 -2 +5. The asymmetric error bar arises because of a rapidly decreasing sensitivity of the linewidths to A -values which approach zero.
26. P. K. Carroll, Proc. R. Soc. London, Ser. A 272, 270 (1962).