An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene

Journal of Chemical Physics

Volumn 131, Issue 12, 2009, Pages

  Chen, Shu Feng ^a   Liu, Feng Yi ^b   Liu, Ya Jun ^a  

^a BEIJING NORMAL UNIVERSITY   (China)

^b LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO INVESTIGATION; BROMOBENZENE; COMPLETE ACTIVE SPACE; DISSOCIATION MECHANISMS; IODOBENZENE; LOW-LYING EXCITED STATE; MULTI STATE; PERTURBATION THEORY; POTENTIAL ENERGY CURVES; QUANTUM CHEMICAL CALCULATIONS; REACTION COORDINATES; RELATIVISTIC EFFECTS; SECOND ORDERS; SPIN ORBIT INTERACTIONS; VELOCITY IMAGING;

IMAGING TECHNIQUES; PHOTODISSOCIATION; PHOTOLYSIS; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

PERTURBATION TECHNIQUES;

EID: 70350103311     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3236845     Document Type: Article

References (27)

1. Y. J. Liu and W. H. Fang, Adv. Quantum Chem. 0065-3276 56, 1 (2009). 10.1016/S0065-3276(08)00401-2
2. M. Kadi, J. Davidsson, A. N. Tarnovsky, M. Rasmusson, and E. Akesson, Chem. Phys. Lett. 0009-2614 350, 93 (2001). 10.1016/S0009-2614(01)01283-0 (Pubitemid 33642382)
3. S. Unny, Y. Du, L. C. Zhu, K. Truhins, R. J. Gordon, A. Sugita, M. Kawasaki, Y. Matsumi, R. Delmdahl, D. H. Parker, and A. Berces, J. Phys. Chem. A 1089-5639 105, 2270 (2001). 10.1021/jp003827o (Pubitemid 35372959)
4. J. A. Griffiths, K. W. Jung, and M. A. El-Sayed, J. Phys. Chem. 0022-3654 100, 7989 (1996). 10.1021/jp952662u
5. H. J. Hwang and M. A. El-Sayed, J. Photochem. Photobiol. A 1010-6030 102, 13 (1996). 10.1016/S1010-6030(96)04369-9 (Pubitemid 126168617)
6. Y. J. Liu, P. Persson, and S. Lunell, J. Phys. Chem. A 1089-5639 108, 2339 (2004). 10.1021/jp0379648
7. C. E. Moore, Atomic Energy Levels (U.S. Government Printing Office, Washington, D. C., 1971).
8. X. P. Zhang, Z. R. Wei, Y. Tang, T. J. Chao, B. Zhang, and K. C. Lin, ChemPhysChem 1439-4235 9, 1130 (2008). 10.1002/cphc.200700831
9. H. Zhang, R. S. Zhu, G. J. Wang, K. L. Han, G. Z. He, and N. Q. Lou, J. Chem. Phys. 0021-9606 110, 2922 (1999). 10.1063/1.477935
10. A. Devarajan, A. Gaenko, R. Lindh, and P. Malmqvist, Int. J. Quantum Chem. 0020-7608 109, 1962 (2009). 10.1002/qua.22033
11. B. O. Roos, Int. J. Quantum Chem. 0020-7608 14, 175 (1980).
12. B. O. Roos, P. R. Taylor, and P. E. M. Siegban, Chem. Phys. 0301-0104 48, 157 (1980). 10.1016/0301-0104(80)80045-0
13. J. Finley, P. -Å. Malmqvist, B. O. Roos, and L. Serrano-Andŕs, Chem. Phys. Lett. 0009-2614 288, 299 (1998). 10.1016/S0009-2614(98)00252-8
14. B. O. Roos and P. -Å. Malmqvist, Phys. Chem. Chem. Phys. 1463-9076 6, 2919 (2004). 10.1039/b401472n
15. C. M. Marian and U. Wahlgren, Chem. Phys. Lett. 0009-2614 251, 357 (1996). 10.1016/0009-2614(95)01386-5
16. B. O. Roos, R. Lindh, P. -Å. Malmqvist, V. Veryazov, and P. -O. Widmark, J. Phys. Chem. A 1089-5639 108, 2851 (2004). 10.1021/jp031064+
17. G. Karlström, R. Lindh, P. -Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P. -O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo, Comput. Mater. Sci. 0927-0256 28, 222 (2003). 10.1016/S0927-0256(03) 00109-5
18. N. Douglas and N. M. Kroll, Ann. Phys. 0003-3804 82, 89 (1974). 10.1016/0003-4916(74)90333-9
19. B. A. Hess, Phys. Rev. A 1050-2947 33, 3742 (1986). 10.1103/PhysRevA.33. 3742
20. B. A. He, C. M. Marian, U. Wahlgren, and O. Gropen, Chem. Phys. Lett. 0009-2614 251, 365 (1996). 10.1016/0009-2614(96)00119-4
21. S. A. Peebles and R. A. Peebles, J. Mol. Struct. 0022-2860 657, 107 (2003). 10.1016/S0022-2860(03)00390-9 (Pubitemid 37101747)
22. R. C. Weast, Handbook of Chemistry and Physics (Chemical Rubber, Cleveland, 1972).
23. H. J. Hwang and M. A. El-Sayed, J. Phys. Chem. 0022-3654 96, 8728 (1992). 10.1021/j100201a014
24. M. Merchan, L. Serrano-Andres, M. P. Fülscher, and B. O. Roos, Recent Advances in Multireference Theory (World Scientific, Singapore, 1999).
25. G. Herzberg, Spectra of Polyatomic Molecules, Molecular Spectra and Molecular Structure III (Van Nostrand, New York, 1967).
26. Y. J. Liu, Y. C. Tian, and W. H. Fang, J. Chem. Phys. 0021-9606 128, 064307 (2008). 10.1063/1.2837464 (Pubitemid 351265339)
27. M. Kadi, E. Ivarsson, and J. Davidsson, Chem. Phys. Lett. 0009-2614 384, 35 (2004). 10.1016/j.cplett.2003.12.006