Theoretical study on the predissociation mechanism of CO2 + (C2+Σg+)

Journal of Physical Chemistry A

Volumn 113, Issue 46, 2009, Pages 12825-12830

  Meng, Qingyong ^a   Huang, Ming Bao ^a   Chang, Hai Bo ^a  

^a UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CAS-SCF; DISSOCIATION LIMIT; ENERGY VALUE; MINIMUM ENERGY; POTENTIAL ENERGY CURVES; PRE-DISSOCIATION; SPIN-ORBIT COUPLINGS; THEORETICAL STUDY; TWO PHOTON;

COUPLINGS; DISSOCIATION; PHOTOLYSIS; POTENTIAL ENERGY; SPIN DYNAMICS;

EXPERIMENTS;

EID: 70449646591     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp907351s     Document Type: Article

References (35)

1. Dalgarno, A.; Fox, J. L. In Unimolecular and Bimolecular IonMolecule Reaction Dynamics; Ng, C. Y., Baer, T., Powis, I., Eds.; Wiley: Chichester, U.K., 1994; pp 1.
2. Baer, T.; Guyon, P. M. J. Chem. Phys. 1986, 85, 4765.
3. Gauyacq, D.; Horani, M.; Leach, S.; Rostas, J. Can. J. Phys. 1975, 53, 2040.
4. Gauyacq, D.; Larcher, C.; Rostas, J. Can. J. Phys. 1979, 57, 1634.
5. Liu, J. B.; Chen, W. W.; Hochlaf, M.; Qian, X. M.; Chang, C.; Ng, C. Y. J. Chem. Phys. 2003, 118, 149.
6. Liu, J. B.; Chen, W. W.; Hsu, C. W.; Hochlaf, M.; Evans, M.; Stimson, S.; Ng, C. Y. J. Chem. Phys. 2000, 112, 10767.
7. Liu, J. B.; Hochlaf, M.; Ng, C. Y. J. Chem. Phys. 2000,113, 7988.
8. Potts, A. W.; Fattahallah, G. H. J. Phys. B-At. Mol. Opt. Phys. 1980, 13, 2545.
9. Wang, L.-S.; Reutt, J. E.; Lee, Y. T.; Shirley, D. A. J. Electron Spectrosc. Relat. Phenom. 1988, 47, 167.
10. Baltzer, P.; Chau, F. T.; Eland, J. H. D.; Karlsson, L.; Lundqvist, M.; Rostas, J.; Tam, K. Y.; Veenhuizen, H.; Wannberg, B. J. Chem. Phys. 1996, 104, 8922.
11. Merkt, F.; Mackenzie, S. R.; Rednall, R. J.; Softley, T. P. J. Chem. Phys. 1993, 99, 8430.
12. Sears, T. J. Mol. Phys. 1986, 59, 259.
13. Wannberg, B.; Veenhuizen, H.; Mattsson, L.; Norell, K.-E.; Karlsson, L.; Siegbahn, K. J. Phys. B-At. Mol. Opt. Phys. 1984, 17, L259.
14. Bhardwaj, V. R.; Mathur, D.; Vijayalakshmi, K.; Hvelplund, P.; Larsson, M. O.; Safvan, C. P. Phys. Rev. A 1998, 58, 2834.
15. González-Magaña, O.; Cabrera-Trujillo, R.; Hinojosa, G. Phys. Rev. A 2008, 78, 052712.
16. Mrozowski, S. Phys. Rev. 1947, 72, 691.
17. Taylor, D. P.; Johnson, P. M. J. Chem. Phys. 1993, 98, 1810.
18. Wu, M.; Taylor, D. P.; Johnson, P. M. J. Chem. Phys. 1991, 94, 7596.
19. Wu, M.; Taylor, D. P.; Johnson, P. M. J. Chem. Phys. 1991, 95, 761.
20. Yang, M.; Zhang, L.; Zhuang, X.; Lai, L.; Yu, S. J. Chem. Phys. 2008, 128, 164308.
21. Praet, M. T.; Lorquet, J. C.; Raseev, G. J. Chem. Phys. 1982, 77, 4611-4618.
22. Andersson, K.; Malmqvist, P.; Roos, B. O. In Modem Electronic Structure Theory, Part 1; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995, pp 55.
23. Andersson, K.; Roos, B. O. Int. J. Quantum Chem. 1993, 45, 591-607.
24. Roos, B. O. In Advances in Chemical Physics; Lawley, K. P., Ed.; Wiley: Chichester, U.K., 2007; pp 399-445.
25. Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222.
26. Almlof, J.; Taylor, P. R. J. Chem. Phys. 1987, 86, 4070-4077.
27. Pierloot, K.; Dumez, B.; Widmark, P.-O.; Roos, B. O. Theor. Chem. Acc.: Theory, Comput, Modeling (Theor. Chim. Acta) 1995, 90, 87-114.
28. Widmark, P.-O.; Malmqvist, P.-Å.; Roos, B. O. Theor. Chem. Acc.: Theory, Comput, Modeling (Theor. Chim. Acta) 1990, 77, 291-306.
29. Widmark, P.-O.; Persson, B. J.; Roos, B. O. Theor. Chem. Acc.: Theory, Comput, Modeling (Theor. Chim. Acta) 1991, 79, 419-432.
30. Herzberg, G. Electronic Spectra and Electronic Structure of Polyatomic Molecules; Van Nostrand: New York, 1966.
31. Polak, R.; Hochlaf, M.; Levinas, M.; Chambaud, G.; Rosmus, P. Spectrochim. Acta Part a-Mol Biomol. Spectrosc. 1999, 55, 447-456.
32. Jacox, M. E. J. Phys. Chem. Ref. Data 2003, 32, 123-124.
33. Eland, J. H. D.; Berkowitz, J. J. Chem. Phys. 1977, 67, 2782-2787.
34. Malmqvist, P-Å. Int. J. Quantum Chem. 1986, 30, 479-494.
35. Malmqvist, P.-Å.; Roos, B. O. Chem. Phys. Lett. 1989, 155, 189-194.