Bound states of the OH (Π2) -HCl complex on ab initio diabatic potentials

Journal of Chemical Physics

Volumn 131, Issue 12, 2009, Pages

  Groenenboom, Gerrit C ^a   Fishchuk, Anna V ^a   Van Der Avoird, Ad ^a  

^a RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ADIABATIC POTENTIALS; ANISOTROPIC INTERACTION; BOUND STATE; DIABATIC COUPLINGS; DIABATIC MODELS; DIABATIC POTENTIALS; DIMENSIONAL MODEL; DISSOCIATION ENERGIES; ENERGY LEVEL; FUNDAMENTAL FREQUENCIES; INTERMOLECULAR DISTANCE; NON-ADIABATIC EFFECT; OPEN-SHELL; QUANTUM NUMBERS; ROTATIONAL CONSTANTS; ROVIBRONIC STATE; SPECTROSCOPIC PARAMETERS; SPIN-ORBIT COUPLINGS; SPIN-ORBIT STATE; SPLITTINGS;

ANGULAR MOMENTUM; ASYMPTOTIC ANALYSIS; BINDING ENERGY; ELECTRONIC STATES; EXCITED STATES; ORBITS; QUANTUM THEORY; SPIN DYNAMICS;

GROUND STATE;

EID: 70349630531     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3123426     Document Type: Article

References (36)

1. R. P. Wayne, An Introduction to the Chemistry of the Atmospheres of Earth, the Planets, and their Satellites (Oxford University Press, New York, 1991).
2. J. Warnatz, U. Maas, and R. W. Dibble, Combustion: Physical and Chemical Fundamentals, Modeling and Simulation, Experiments; Pollutant Formation (Springer-Verlag, Berlin, 1996).
3. M. J. Molina, L. T. Molina, and C. A. Smith, Int. J. Chem. Kinet. 0538-8066 16, 1151 (1984). 10.1002/kin.550160910
4. L. F. Keyser, J. Phys. Chem. 0022-3654 88, 4750 (1984). 10.1021/j150664a061
5. D. Husain, J. M. C. Plane, and C. C. Xiang, J. Chem. Soc., Faraday Trans. 2 0300-9238 80, 713 (1984). 10.1039/f29848000713
6. A. R. Ravishankara, P. Wine, J. R. Wells, and R. L. Thomson, Int. J. Chem. Kinet. 0538-8066 17, 1281 (1985). 10.1002/kin.550171206
7. I. W. M. Smith and M. D. Williams, J. Chem. Soc., Faraday Trans. 2 0300-9238 82, 1043 (1986). 10.1039/f29868201043
8. P. Sharkey and I. W. M. Smith, J. Chem. Soc., Faraday Trans. 0956-5000 89, 631 (1993). 10.1039/ft9938900631
9. F. Battin-Leclerc, I. K. Kim, R. K. Talukdar, R. W. Portmann, A. R. Ravishankara, R. Steckler, and D. Brown, J. Phys. Chem. A 1089-5639 103, 3237 (1999). 10.1021/jp990177j
10. N. I. Butkovskaya and D. W. Setser, J. Chem. Phys. 0021-9606 108, 2434 (1998). 10.1063/1.475626
11. R. Cireasa, M. C. van Beek, A. Moise, and J. J. ter Meulen, J. Chem. Phys. 0021-9606 122, 074319 (2005). 10.1063/1.1846692 (Pubitemid 41042223)
12. R. Cireasa, A. Moise, and J. J. ter Meulen, J. Chem. Phys. 0021-9606 123, 064310 (2005). 10.1063/1.1978874 (Pubitemid 41231982)
13. D. C. Clary, G. Nyman, and E. Hernandez, J. Chem. Phys. 0021-9606 101, 3704 (1994). 10.1063/1.468467
14. R. Steckler, G. M. Thurman, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 0021-9606 106, 3926 (1997). 10.1063/1.473981
15. H. -G. Yu and G. Nyman, J. Chem. Phys. 0021-9606 113, 8936 (2000). 10.1063/1.1319999 (Pubitemid 32033358)
16. A. Rodriguez, E. Garcia, M. L. Hernández, and A. Lagaǹ, Chem. Phys. Lett. 0009-2614 360, 304 (2002). 10.1016/S0009-2614(02)00835-7
17. A. Rodriguez, E. Garcia, M. L. Hernández, and A. Lagaǹ, Chem. Phys. Lett. 0009-2614 371, 223 (2003). 10.1016/S0009-2614(03)00251-3 (Pubitemid 36316647)
18. P. E. S. Wormer, J. Klos, G. C. Groenenboom, and A. van der Avoird, J. Chem. Phys. 0021-9606 122, 244325 (2005). 10.1063/1.1949198 (Pubitemid 41012649)
19. M. D. Marshall, B. V. Pond, S. M. Hopman, and M. I. Lester, J. Chem. Phys. 0021-9606 114, 7001 (2001). 10.1063/1.1357790 (Pubitemid 32445480)
20. M. D. Marshall, B. V. Pond, and M. I. Lester, J. Chem. Phys. 0021-9606 118, 1196 (2003). 10.1063/1.1527921
21. M. D. Marshall and M. I. Lester, J. Chem. Phys. 0021-9606 121, 3019 (2004). 10.1063/1.1768934
22. A. Degli Esposti and H. -J. Werner, J. Chem. Phys. 0021-9606 93, 3351 (1990). 10.1063/1.458816
23. J. Klos, G. Chalasiński, M. T. Berry, R. A. Kendall, R. Burcl, M. M. Szcześniak, and S. M. Cybulski, J. Chem. Phys. 0021-9606 112, 4952 (2000). 10.1063/1.481049
24. G. Herzberg, Molecular Spectra and Molecular Structure: Spectra of Diatomic Molecules, (Van Nostrand, Princeton, 1950), Vol. 1.
25. L. C. Biedenharn and J. D. Louck, Angular Momentum in Quantum Physics, Encyclopedia of Mathematics Vol. 8 (Addison-Wesley, Reading, MA, 1981).
26. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
27. D. M. Brink and G. R. Satchler, Angular Momentum, 3rd ed. (Clarendon, Oxford, 1993).
28. A. R. Offer and M. C. van Hemert, J. Chem. Phys. 0021-9606 99, 3836 (1993). 10.1063/1.466130
29. A. R. Offer, M. C. van Hemert, and E. F. van Dishoeck, J. Chem. Phys. 0021-9606 100, 362 (1994). 10.1063/1.466950
30. G. C. Groenenboom and D. T. Colbert, J. Chem. Phys. 0021-9606 99, 9681 (1993). 10.1063/1.465450
31. A. V. Fishchuk, Ph.D. thesis, Radboud University Nijmegen, 2008.
32. E. R. Davidson, J. Comput. Phys. 0021-9991 17, 87 (1975). 10.1016/0021-9991(75)90065-0
33. G. C. Groenenboom, P. E. S. Wormer, A. van der Avoird, E. M. Mas, R. Bukowski, and K. Szalewicz, J. Chem. Phys. 0021-9606 113, 6702 (2000). 10.1063/1.1311290 (Pubitemid 32027292)
34. S. L. Holmgren, M. Waldman, and W. Klemperer, J. Chem. Phys. 0021-9606 67, 4414 (1977). 10.1063/1.434572
35. M. H. Alexander, S. Gregurick, and P. Dagdigian, J. Chem. Phys. 0021-9606 101, 2887 (1994). 10.1063/1.468431
36. M. I. Lester, private communication (2009).