Photochemistry in a dense manifold of electronic states: Photodissociation of CH2ClBr

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Valero, Rosendo ^a   Truhlar, Donald G ^b  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIABATIC; DIABATIC POTENTIALS; MIXING METHOD; MULTICONFIGURATION; NON-ADIABATIC DYNAMICS; PERTURBATION THEORY; REACTIVE FORCE FIELD; SPIN-ORBIT COUPLING CONSTANTS; SPIN-ORBIT COUPLINGS;

CHEMICAL REACTIONS; DYNAMICS;

PHOTODISSOCIATION;

EID: 84871247296     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4747704     Document Type: Article

References (61)

1. M. Born and R. Oppenheimer, Ann. Phys. (Leipzig) 389, 457 (1927). 10.1002/andp.19273892002
2. B. K. Kendrick, C. A. Mead, and D. G. Truhlar, Chem. Phys. 277, 31 (2002). 10.1016/S0301-0104(02)00281-1
3. For a review, see A. W. Jasper, B. K. Kendrick, C. A. Mead, and D. G. Truhlar, Adv. Ser. Phys. Chem. 14, 329 (2004).
4. N. F. Mott, Proc. Cambridge Philos. Soc. 27, 553 (1931). 10.1017/S0305004100009816
5. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, London, 1956).
6. W. R. Thorson, J. Chem. Phys. 34, 1744 (1961). 10.1063/1.1701073
7. J. O. Hirschfelder and W. J. Meath, Adv. Chem. Phys. 12, 3 (1967). 10.1002/9780470143582.ch1
8. For a review, see S. Chapman, Adv. Chem. Phys. 82, 423 (1992). 10.1002/9780470141403
9. G. Herzberg, Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (van Nostrand Reinhold, New York, 1966).
10. E. Teller, Israel J. Chem. 7, 227 (1969).
11. D. G. Truhlar and C. A. Mead, Phys. Rev. A 68, 32501 (2003). 10.1103/PhysRevA.68.032501
12. C. A. Mead, J. Chem. Phys. 70, 2276 (1979). 10.1063/1.437733
13. A. D. McLachlan, Mol. Phys. 4, 417 (1961). 10.1080/00268976100100581
14. C. A. Mead and D. G. Truhlar, J. Chem. Phys. 77, 6090 (1982). 10.1063/1.443853
15. B. K. Kendrick, C. A. Mead, and D. G. Truhlar, Chem. Phys. Lett. 330, 629 (2000). 10.1016/S0009-2614(00)01140-4
16. H. Nakamura and D. G. Truhlar, J. Chem. Phys. 115, 10353 (2001). 10.1063/1.1412879
17. H. Nakamura and D. G. Truhlar, J. Chem. Phys. 117, 5576 (2002). 10.1063/1.1500734
18. H. Nakamura and D. G. Truhlar, J. Chem. Phys. 118, 6816 (2003). 10.1063/1.1540622
19. R. Valero and D. G. Truhlar, J. Phys. Chem. A 111, 8536 (2007). 10.1021/jp072590u
20. C. Zhu, S. Nangia, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 121, 7658 (2004). 10.1063/1.1793991
21. A. W. Jasper, C. Zhu, S. Nangia, and D. G. Truhlar, Faraday Discuss. 127, 1 (2004). 10.1039/b405601a
22. C. Zhu, A. W. Jasper, and D. G. Truhlar, J. Chem. Theory Comput. 1, 527 (2005). 10.1021/ct050021p
23. W. Jasper, S. Nangia, C. Zhu, and D. G. Truhlar, Acc. Chem. Res. 39, 101 (2006). 10.1021/ar040206v
24. D. G. Truhlar, in Quantum Dynamics of Complex Molecular Systems, edited by, D. A. Micha, and, I. Burghardt, (Springer, Berlin, 2007), p. 227.
25. A. W. Jasper and D. G. Truhlar, Adv. Ser. Phys. Chem. 17, 375 (2011). 10.1142/9789814313452-0010
26. W. B. Tzeng, Y. R. Lee, and S. M. Lin, Chem. Phys. Lett. 227, 467 (1994). 10.1016/0009-2614(94)00837-X
27. W. S. McGivern, R. Li, P. Zou, and S. W. North, J. Chem. Phys. 111, 5771 (1999). 10.1063/1.479874
28. P. Zou, W. S. McGivern, and S. W. North, Phys. Chem. Chem. Phys. 2, 3785 (2000). 10.1039/b004349o
29. S.-H. Lee, Y.-J. Jung, and K.-H. Jung, Chem. Phys. 260, 143 (2000). 10.1016/S0301-0104(00)00216-0
30. J. Zhou, K.-C. Lau, E. Hassanein, H. Xu, S.-X. Tian, B. Jones, and C. Y. Ng, J. Chem. Phys. 124, 034309 (2006). 10.1063/1.2158999
31. N. H. Damrauer and G. Gerber, ACS Symp. Ser. 821, 190 (2002). 10.1021/bk-2002-0821.ch013
32. N. H. Damrauer, C. Dietl, G. Krampert, S.-H. Lee, K.-H. Jung, and G. Gerber, Eur. Phys. J. D 20, 71 (2002). 10.1140/epjd/e2002-00101-8
33. D. Irimia and M. H. M. Janssen, J. Chem. Phys. 132, 234302 (2010). 10.1063/1.3436720
34. T. Takayanagi and A. Yokoyama, Bull. Chem. Soc. Jpn. 68, 2225 (1995). 10.1246/bcsj.68.2225
35. T. Rozgonyi, T. Feurer, and L. González, Chem. Phys. Lett. 350, 155 (2001). 10.1016/S0009-2614(01)01273-8
36. T. Rozgonyi and L. González, J. Phys. Chem. 106, 11150 (2002). 10.1021/jp026877x
37. T. Rozgonyi and L. González, J. Phys. Chem. A 110, 10251 (2006). 10.1021/jp057199s
38. T. Rozgonyi and L. González, J. Phys. Chem. A 112, 5573 (2008). 10.1021/jp8011427
39. T. Rozgonyi and L. González, Chem. Phys. Lett. 459, 39 (2008). 10.1016/j.cplett.2008.05.017
40. T. Rozgonyi and L. González, J. Mod. Optics 56, 790 (2009). 10.1080/09500340802226544
41. J. Finley, P.-Å. Malmqvist, B. O. Roos, and L. Serrano- Andrés, Chem. Phys. Lett. 288, 299 (1998). 10.1016/S0009-2614(98)00252-8
42. H. Nakano, J. Chem. Phys. 99, 7983 (1983). 10.1063/1.465674
43. C. A. Mead, J. Chem. Phys. 125, 204109 (2006). 10.1063/1.2370992
44. N. L. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc 111, 8551 (1989). 10.1021/ja00205a001
45. J.-Y. Shim, N. L. Allinger, and J. P. Bowen, J. Phys. Org. Chem. 10, 3 (1977). 10.1002/(SICI)1099-1395(199701)10:1<3::AID-POC851>3.0.CO;2-A
46. J. W. Ponder, TINKER v4.2 (Washington University, St. Louis, 2004). See the web site at http://dasher.wustl.edu/tinker.
47. C. A. Piety, R. Soller, J. M. Nicovich, M. L. McKee, and P. H. Wine, Chem. Phys. 231, 155 (1998). 10.1016/S0301-0104(97)00356-X
48. S. Enami, T. Yamanaka, S. Hashimoto, M. Kawasaki, and K. Tonokura, J. Phys. Chem. A 109, 6066 (2005). 10.1021/jp0520188
49. J. J. Orlando, C. A. Piety, J. M. Nicovich, M. L. McKee, and P. H. Wine, J. Phys. Chem. A 109, 6659 (2005). 10.1021/jp051715x
50. T. J. Gravestock, M. A. Blitz, and D. E. Heard, J. Phys. Chem. A 112, 9544 (2008). 10.1021/jp800372c
51. R. Wada, R. C. Sharma, M. A. Blitz, and P. W. Seakins, Phys. Chem. Chem. Phys. 11, 10417 (2009). 10.1039/b907793f
52. S. L. Carrier, T. J. Preston, M. Dutta, A. C. Crowther, and F. F. Crim, J. Phys. Chem. A 114, 1548 (2010). 10.1021/jp908725t
53. T. J. Preston, M. Dutta, B. J. Esselman, A. Kalume, L. George, R. J. McMahon, S. A. Reid, and F. F. Crim, J. Chem. Phys. 135, 114503 (2011). 10.1063/1.3633697
54. S. Bailleux, P. Dréan, Z. Zelinger, and M. Godon, J. Mol. Spectrosc. 229, 140 (2005). 10.1016/j.jms.2004.08.008
55. E. S. Whitney, T. Haeber, M. D. Schuder, A. C. Blair, and D. J. Nesbitt, J. Chem. Phys. 125, 054303 (2006). 10.1063/1.2208612
56. H. Ozeki, T. Okabayashi, M. Tanimoto, S. Saito, and S. Bailleux, J. Chem. Phys. 127, 224301 (2007). 10.1063/1.2805187
57. D. Bonhommeau and D. G. Truhlar, J. Chem. Phys. 129, 014302 (2008). 10.1063/1.2943213
58. D. Bonhommeau, R. Valero, D. G. Truhlar, and A. W. Jasper, J. Chem. Phys. 130, 234303 (2009). 10.1063/1.3132222
59. M. D. Hack, A. W. Jasper, Y. L. Volobuev, D. W. Schwenke, and D. G. Truhlar, J. Phys. Chem. A 103, 6309 (1999). 10.1021/jp9912049
60. Z. H. Li, A. W. Jasper, D. A. Bonhommeau, R. Valero, and D. G. Truhlar, ANT-version 2012, University of Minnesota; http://comp.chem.umn.edu/ant.
61. See supplementary material at http://dx.doi.org/10.1063/1.4747704 E-JCPSA6-137-032292 for the molecular mechanics equations and parameters.