Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene

Journal of Chemical Physics

Volumn 135, Issue 18, 2011, Pages

  Westermann, Till ^a   Brodbeck, Ralf ^a   Rozhenko, Alexander B ^a   Schoeller, Wolfgang ^a   Manthe, Uwe ^a  

^a BIELEFELD UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; BOND BREAKING PROCESS; CORRELATION DISCRETE VARIABLE REPRESENTATION (CDVR); ENERGY MATRIX; HOST GUEST COMPLEXES; HOST GUEST INTERACTIONS; HOST MOLECULES; METHYL IODIDE; POTENTIAL PARAMETERS; QUANTUM DYNAMICS; QUANTUM DYNAMICS CALCULATIONS; QUANTUM MECHANICAL DYNAMICS CALCULATIONS; STATISTICAL APPROACH; TIME-DEPENDENT; TIME-SCALES; ZERO TEMPERATURES;

DYNAMICS; PHOTODISSOCIATION; PHOTOEXCITATION; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

CALCULATIONS;

EID: 81155125050     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3658040     Document Type: Article

References (80)

1. R. Schinke, Photodissociation Dynamics (Cambridge University Press, Cambridge, 1999).
2. R. Alimi, A. Brokman, and R. Gerber, J. Chem. Phys. 91, 1611 (1989). 10.1063/1.457120
3. R. Alimi, R. Gerber, and V. Apkarian, J. Chem. Phys. 89, 174 (1988). 10.1063/1.455501
4. R. Alimi and R. Gerber, Phys. Rev. Lett. 64, 1453 (1990). 10.1103/PhysRevLett.64.1453
5. R. Gerber, A. Mccoy, and A. Garciavela, Annu. Rev. Phys. Chem. 45, 275 (1994). 10.1146/annurev.pc.45.100194.001423
6. M. Niv, A. Krylov, R. Gerber, and U. Buck, J. Chem. Phys. 110, 11047 (1999). 10.1063/1.479041
7. Z. Li, R. Zadoyan, V. Apkarian, and C. Martens, J. Phys. Chem. 99, 7453 (1995). 10.1021/j100019a031
8. M. Ovchinnikov and V. Apkarian, J. Chem. Phys. 108, 2277 (1998). 10.1063/1.475612
9. V. Batista and D. Coker, J. Chem. Phys. 106, 6923 (1997). 10.1063/1.473717
10. T. Schroder, R. Schinke, S. Liu, Z. Bacic, and J. Moskowitz, J. Chem. Phys. 103, 9228 (1995). 10.1063/1.470034
11. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990). 10.1016/0009-2614(90)87014-I
12. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992). 10.1063/1.463007
13. M. H. Beck, A. Jckle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000). 10.1016/S0370-1573(99)00047-2
14. H.-D. Meyer and G. A. Worth, Theor. Chem. Acc. 109, 251 (2003). 10.1007/s00214-003-0439-1
15. U. Manthe, J. Theor. Comput. Chem. 1, 153 (2002). 10.1142/ S0219633602000087
16. F. Huarte-Larranaga and U. Manthe, Z. Phys. Chem. 221, 171 (2007). 10.1524/zpch.2007.221.2.171
17. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 113, 5115 (2000). 10.1063/1.1311802
18. F. Huarte-Larranaga and U. Manthe, J. Phys. Chem. A 105, 2522 (2001). 10.1021/jp003579w
19. G. Schiffel and U. Manthe, J. Chem. Phys. 132, 191101 (2010). 10.1063/1.3428622
20. G. Schiffel and U. Manthe, J. Chem. Phys. 133, 174124 (2010). 10.1063/1.3489409
21. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 117, 4635 (2002). 10.1063/1.1503309
22. C. R. Evenhuis and U. Manthe, J. Phys. Chem. A 115, 5992 (2011). 10.1021/jp1103998
23. M. Ehara, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 105, 8865 (1996). 10.1063/1.472616
24. G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 109, 3518 (1998). 10.1063/1.476947
25. H. Wang and M. Thoss, J. Chem. Phys. 119, 1289 (2003). 10.1063/1.1580111
26. H. Wang, D. E. Skinner, and M. Thoss, J. Chem. Phys. 125, 174502 (2006). 10.1063/1.2363195
27. H. Wang and M. Thoss, J. Chem. Phys. 124, 034114 (2006). 10.1063/1.2161178
28. H. Wang and M. Thoss, J. Phys. Chem. A 111, 10369 (2007). 10.1021/jp072367x
29. I. R. Craig, M. Thoss, and H. Wang, J. Chem. Phys. 127, 144503 (2007). 10.1063/1.2772265
30. U. Manthe, J. Chem. Phys. 128, 164116 (2008). 10.1063/1.2902982
31. U. Manthe, J. Chem. Phys. 130, 054109 (2009). 10.1063/1.3069655
32. A. Jckle and H.-D. Meyer, J. Chem. Phys. 104, 7974 (1996). 10.1063/1.471513
33. A. Jckle and H.-D. Meyer, J. Chem. Phys. 109, 3772 (1998). 10.1063/1.476977
34. O. Vendrell, F. Gatti, D. Lauvergnat, and H.-D. Meyer, J. Chem. Phys. 127, 184302 (2007). 10.1063/1.2787588
35. O. Vendrell, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 127, 184303 (2007). 10.1063/1.2787596
36. O. Vendrell, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 131, 034308 (2009). 10.1063/1.3183166
37. O. Vendrell, M. Brill, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 130, 234305 (2009). 10.1063/1.3152488
38. T. Hammer, M. D. Coutinho-Neto, A. Viel, and U. Manthe, J. Chem. Phys. 131, 224109 (2009). 10.1063/1.3272610
39. T. Hammer and U. Manthe, J. Chem. Phys. 134, 224305 (2011). 10.1063/1.3598110
40. M. Schroeder, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 134, 234307 (2011). 10.1063/1.3600343
41. V. Bohmer, Angew. Chem., Int. Ed. Engl. 34, 713 (1995). 10.1002/anie.199507131
42. T. Ebata, Y. Hodono, T. Ito, and Y. Inokuchi, J. Chem. Phys. 126 (2007). 10.1063/1.2723068
43. H. Guo, Chem. Phys. Lett. 187, 360 (1991). 10.1016/0009-2614(91)80266-Z
44. A. D. Hammerich, U. Manthe, R. Kosloff, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 101, 5623 (1994). 10.1063/1.467349
45. D. Xie, H. Guo, Y. Amatatsu, and R. Kosloff, J. Phys. Chem. A 104, 1009 (2000). 10.1021/jp9932463
46. A. T. J. B. Eppink and D. H. Parker, J. Chem. Phys. 109, 4758 (1998). 10.1063/1.477087
47. Y. Amatatsu, K. Morokuma, and S. Yabushita, J. Chem. Phys. 94, 4858 (1991). 10.1063/1.460571
48. Y. Amatatsu, S. Yabushita, and K. Morokuma, J. Chem. Phys. 104, 9783 (1996). 10.1063/1.471758
49. H. Guo, J. Chem. Phys. 96, 6629 (1992). 10.1063/1.462602
50. U. Manthe and A. D. Hammerich, Chem. Phys. Lett. 211, 7 (1993). 10.1016/0009-2614(93)80043-O
51. T. Gerdts and U. Manthe, J. Chem. Phys. 107, 6584 (1997). 10.1063/1.474901
52. J. Ischtwan and M. A. Collins, J. Chem. Phys. 100, 8080 (1994). 10.1063/1.466801
53. K. C. Thompson, M. J.T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 8302 (1998). 10.1063/1.476259
54. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999). 10.1063/1.479368
55. B. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009). 10.1080/01442350903234923
56. O. Vendrell and H.-D. Meyer, J. Chem. Phys. 134, 044135 (2011). 10.1063/1.3535541
57. F. Matzkies and U. Manthe, J. Chem. Phys. 110, 88 (1999). 10.1063/1.478128
58. F. Matzkies and U. Manthe, J. Chem. Phys. 112, 130 (2000). 10.1063/1.480568
59. U. Manthe and F. Matzkies, J. Chem. Phys. 113, 5725 (2000). 10.1063/1.1290284
60. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 116, 2863 (2002). 10.1063/1.1436307
61. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 118, 8261 (2003). 10.1063/1.1565108
62. U. Manthe and F. Huarte-Larranaga, Chem. Phys. Lett. 349, 321 (2001). 10.1016/S0009-2614(01)01207-6
63. F. Weigend and M. Haser, Theor. Chem. Acc. 97, 331 (1997). 10.1007/s002140050269
64. See http://www.turbomole.com for TURBOMOLE V5.7 2004, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 2004, TURBOMOLE GmbH (2007).
65. A. Schafer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). 10.1063/1.463096
66. F. Weigend, M. Haser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998). 10.1016/S0009-2614(98)00862-8
67. A. Hellweg, C. Haettig, S. Hoefener, and W. Klopper, Theor. Chem. Acc. 117, 587 (2007). 10.1007/s00214-007-0250-5
68. J. Neugebauer, M. Reiher, C. Kind, and B. Hess, J. Comput. Chem. 23, 895 (2002). 10.1002/jcc.10089
69. C. Evenhuis, G. Nyman, and U. Manthe, J. Chem. Phys. 127, 144302 (2007). 10.1063/1.2779034
70. G. Schiffel and U. Manthe, Chem. Phys. 374, 118 (2010). 10.1016/j.chemphys.2010.07.006
71. G. Schiffel and U. Manthe, J. Chem. Phys. 132, 084103 (2010). 10.1063/1.3304920
72. D. O. Harris, G. G. Engerholm, and W. D. Gwinn, J. Chem. Phys. 43, 1515 (1965). 10.1063/1.1696963
73. A. S. Dickinson and P. R. Certain, J. Chem. Phys. 49, 4209 (1968). 10.1063/1.1670738
74. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985). 10.1063/1.448462
75. D. Kosloff and R. Kosloff, J. Comput. Phys. 52, 35 (1983). 10.1016/0021-9991(83)90015-3
76. U. Manthe, J. Chem. Phys. 105, 6989 (1996). 10.1063/1.471847
77. M. H. Beck and H.-D. Meyer, Z. Phys. D 42, 113 (1997). 10.1007/s004600050342
78. U. Manthe, Chem. Phys. 329, 168 (2006). 10.1016/j.chemphys.2006.05.028
79. U. Manthe, J. Chem. Phys. 128, 064108 (2008). 10.1063/1.2829404
80. A. Leggett, S. Chakravarty, A. Dorsey, M. Fisher, A. Garg, and W. Zwerger, Rev. Mod. Phys. 59, 1 (1987). 10.1103/RevModPhys.59.1