Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

Journal of Chemical Physics

Volumn 140, Issue 2, 2014, Pages

  Zhu, Xiaolei ^a   Yarkony, David R ^a  

^a JOHNS HOPKINS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFIGURATION INTERACTIONS; CONICAL INTERSECTION; DIAGONALIZATION TECHNIQUES; INTERNAL DEGREES OF FREEDOM; LARGE-AMPLITUDE MOTION; MULTI REFERENCE CONFIGURATION INTERACTIONS; NON-ADIABATIC PROCESS; NUCLEAR CONFIGURATION;

ALGORITHMS; BAND STRUCTURE; DEGREES OF FREEDOM (MECHANICS); DISSOCIATION; ELECTRONIC STRUCTURE; MECHANICS; PHENOLS; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

HAMILTONIANS;

EID: 84892604848     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4857335     Document Type: Article

References (91)

1. K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 8302 (1998). 10.1063/1.476259
2. K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 564 (1998). 10.1063/1.475419
3. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999). 10.1063/1.479368
4. B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009). 10.1080/01442350903234923
5. Z. Xie and J. M. Bowman, J. Chem. Theory Comput. 6, 26 (2010). 10.1021/ct9004917
6. R. Dawes, A. Passalacqua, T. D. Sewell, A. F. Wagner, M. Minkoff, and D. L. Thompson, J. Chem. Phys. 130, 144107 (2009). 10.1063/1.3111261
7. R. Dawes, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Chem. Phys. 128, 84107 (2009). 10.1063/1.2831790
8. X. Zhu and D. R. Yarkony, J. Chem. Phys. 136, 174110 (2012). 10.1063/1.4704789
9. X. Zhu and D. R. Yarkony, J. Chem. Phys. 137, 22A511 (2012). 10.1063/1.4734315
10. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
11. H. Köppel, Adv. Ser. Phys. Chem. 15, 175 (2004).
12. T. Pacher, L. S. Cederbaum, and H. Köppel, J. Chem. Phys. 89, 7367 (1988). 10.1063/1.455268
13. T. Pacher, L. S. Cederbaum, and H. Köppel, Adv. Chem. Phys. 84, 293 (1993).
14. H. Köppel and B. Schubert, Mol. Phys. 104, 1069 (2006). 10.1080/00268970500417937
15. D. Opalka and W. Domcke, J. Chem. Phys. 138, 224103 (2013). 10.1063/1.4808358
16. M. A. Collins, O. Godsi, S. Liu, and D. H. Zhang, J. Chem. Phys. 135, 234307 (2011). 10.1063/1.3664759
17. C. R. Evenhuis and M. A. Collins, J. Chem. Phys. 121, 2515 (2004). 10.1063/1.1770756
18. C. R. Evenhuis, X. Lin, D. H. Zhang, D. R. Yarkony, and M. A. Collins, J. Chem. Phys. 123, 134110 (2005). 10.1063/1.2047569
19. O. Godsi, C. R. Evenhuis, and M. A. Collins, J. Chem. Phys. 125, 104105 (2006). 10.1063/1.2338912
20. C. Evenhuis and T. J. Martínez, J. Chem. Phys. 135, 224110 (2011). 10.1063/1.3660686
21. H. Nakamura and D. G. Truhlar, J. Chem. Phys. 117, 5576 (2002). 10.1063/1.1500734
22. H. Nakamura and D. G. Truhlar, J. Chem. Phys. 118, 6816 (2003). 10.1063/1.1540622
23. A. W. Jasper, B. K. Kendrick, C. A. Mead, and D. G. Truhlar, in Modern Trends in Chemical Reaction Dynamics. Experiment and Theory (Part I), edited by, X. Yang, and, K. Liu, (World Scientific, New Jersey, 2004), p. 329.
24. S. Nangia and D. G. Truhlar, J. Chem. Phys. 124, 124309 (2006). 10.1063/1.2168447
25. Z. H. Li, R. Valero, and D. G. Truhlar, Theor. Chem. Acc. 118, 9 (2007). 10.1007/s00214-006-0237-7
26. A. J. C. Varandas, F. B. Brown, C. A. Mead, D. G. Truhlar, and N. C. Blais, J. Chem. Phys. 86, 6258 (1987). 10.1063/1.452463
27. V. C. Mota and A. J. C. Varandas, J. Phys. Chem. A 112, 3768 (2008). 10.1021/jp710610d
28. W. Eisfeld and A. Viel, J. Chem. Phys. 122, 204317 (2005). 10.1063/1.1904594
29. J. Jornet-Somoza, B. Lasorne, M. A. Robb, H.-D. Meyer, D. Lauvergnat, and F. Gatti, J. Chem. Phys. 137, 084304 (2012). 10.1063/1.4745861
30. H. C. Longuet-Higgins, Mol. Phys. 6, 445 (1963). 10.1080/ 00268976300100501
31. P. R. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy, 2nd ed. (NRC Research Press, Ottawa, 1998).
32. X. Zhu, J. Ma, D. R. Yarkony, and H. Guo, J. Chem. Phys. 136, 234301 (2012). 10.1063/1.4725496
33. J. Ma, X. Zhu, H. Guo, and D. R. Yarkony, J. Chem. Phys. 137, 22A541 (2012). 10.1063/1.4753425
34. M. Ben-Nun and T. J. Martínez, Adv. Chem. Phys. 121, 439 (2002).
35. G. A. Worth, M. A. Robb, and I. Burghardt, Faraday Discuss. 127, 307 (2004). 10.1039/b314253a
36. G. A. Worth, M. A. Robb, and B. Lasorne, Mol. Phys. 106, 2077 (2008). 10.1080/00268970802172503
37. M. Barbatti, A. J. A. Aquino, J. Szymczak, D. Nachtigallova, and H. Lischka, Phys. Chem. Chem. Phys. 13, 6145 (2011). 10.1039/c0cp01327g
38. A. F. Izmaylov, J. Chem. Phys. 138, 104115 (2013). 10.1063/1.4794047
39. M. P. Deskevich, D. J. Nesbit, and H.-J. Werner, J. Chem. Phys. 120, 7281 (2004). 10.1063/1.1667468
40. S. G. Ramesh and W. Domcke, Faraday Discuss. 163, 73 (2013). 10.1039/c3fd00006k
41. H. R. Hudock, B. G. Levine, A. L. Thompson, H. Satzger, D. Townsend, N. Gador, S. Ullrich, A. Stolow, and T. J. Martínez, J. Phys. Chem. A 111, 8500 (2007). 10.1021/jp0723665
42. H. R. Hudock and T. Martinez, ChemPhysChem 9, 2486 (2008). 10.1002/cphc.200800649
43. J. J. Szymczak, M. Barbatti, J. T. S. Hoo, J. A. Adkins, T. L. Windus, D. Nachtigallová, and H. Lischka, J. Phys. Chem. A 113, 12686 (2009). 10.1021/jp905085x
44. M. Barbatti and H. Lischka, J. Am. Chem. Soc. 130, 6831 (2008). 10.1021/ja800589p
45. D. Nachtigallova, A. J. A. Aquino, J. Szymczak, M. Barbatti, P. Hobza, and H. Lischka, J. Phys. Chem. A 115, 5247 (2011). 10.1021/jp201327w
46. M. Barbatti, Z. Lan, R. Crespo-Otero, J. J. Szymczak, H. Lischka, and W. Thiel, J. Chem. Phys. 137, 22A514 (2012). 10.1063/1.4731649
47. M. Barbatti, A. J. A. Aquino, J. J. Szymczak, D. Nachtigallova, P. Hobza, and H. LIschka, Proc. Natl. Acad. Sci. U.S.A. 107, 21453 (2010). 10.1073/pnas.1014982107
48. J. C. Tully, J. Chem. Phys. 93, 1061 (1990). 10.1063/1.459170
49. J. C. Tully, Faraday Discuss. 127, 463 (2004). 10.1039/b406773h
50. M. N. R. Ashfold, G. A. King, D. Murdock, M. G. D. Nix, T. A. A. Olivera, and A. G. Sagea, Phys. Chem. Chem. Phys. 12, 1218 (2012). 10.1039/b921706a
51. A. L. Devine, B. Cronin, M. G. D. Nix, and M. N. R. Ashfold, J. Chem. Phys. 125, 1184302 (2006). 10.1063/1.2364504
52. G. A. King, T. A. A. Oliver, M. G. D. Nix, and M. N. R. Ashfold, J. Phys. Chem. A 113, 7984 (2009). 10.1021/jp9031404
53. K. Daigoku, S. Ichiuchi, M. Sakai, M. Fujii, and K. Hashimoto, J. Chem. Phys. 119, 5194 (2003). 10.1063/1.1597492
54. O. P. Vieuxmaire, Z. Lan, A. L. Sobolewski, and W. Domcke, J. Chem. Phys. 129, 224307 (2008). 10.1063/1.3028049
55. Z. Lan, W. Domcke, V. Vallet, A. L. Sobolewski, and S. Mahapatra, J. Chem. Phys. 122, 224315 (2005). 10.1063/1.1906218
56. Michael G. D. Nix, A. L. Devine, B. Cronin, R. N. Dixon, and M. N. R. Ashfold, J. Chem. Phys. 125, 133318 (2006). 10.1063/1.2353818
57. A. L. Devine, M. G. D. Nix, B. Cronin, and M. N. R. Ashfold, Phys. Chem. Chem. Phys. 9, 3749 (2007). 10.1039/b704146b
58. M. Nix, A. Devine, R. Dixon, and M. Ashfold, Chem. Phys. Lett. 463, 305 (2008). 10.1016/j.cplett.2008.08.085
59. G. A. King, A. L. Devine, M. G. D. Nix, D. E. Kelly, and M. N. R. Ashfold, Phys. Chem. Chem. Phys. 10, 6417 (2008). 10.1039/b809250h
60. G. A. Pino, A. N. Oldani, E. Marceca, M. Fujii, S. Ishiuchi, M. Miyazaki, M. Broquier, C. Dedonder, and C. Jouvet, J. Chem. Phys. 133, 124313 (2010). 10.1063/1.3480396
61. R. N. Dixon, T. A. A. Oliver, and M. N. R. Ashfold, J. Chem. Phys. 134, 194303 (2011). 10.1063/1.3585609
62. R. Crespo-Otero, M. Barbatti, H. Yu, N. L. Evans, and S. Ulrich, ChemPhysChem 17, 3365 (2011). 10.1002/cphc.201100453
63. H. Yu, N. L. Evans, V. G. Stavros, and S. Ulrich, Phys. Chem. Chem. Phys. 14, 6266 (2012). 10.1039/c2cp23533a
64. M. Barbatti, M. Ruckenbauer, J. J. Szymczak, A. J. A. Aquinoa, and H. Lischka, Phys. Chem. Chem. Phys. 10, 482 (2008). 10.1039/b709315m
65. R. Montero, A. Conde, V. Ovejas, M. Fernandez-Fernandez, F. Castano, and A. Longarte, J. Phys. Chem. A 116, 10752 (2012). 10.1021/jp3078198
66. R. Montero, A. Conde, V. Ovejas, M. Fernandez-Fernandez, F. Castano, and A. Longarte, J. Chem. Phys. 137, 064317 (2012). 10.1063/1.4742344
67. Z. H. Li, Ahren W. Jasper, David A. Bonhommeau, R. Valero, and D. G. Truhlar, ANT2013, a computer program, 2013.
68. O. Godsi, M. A. Collins, and U. Peskin, J. Chem. Phys. 132, 124106 (2010). 10.1063/1.3364817
69. H. Netzloff, M. Collins, and M. Gordon, J. Chem. Phys. 124, 154104 (2006). 10.1063/1.2185641
70. P. R. Bunker, Molecular Symmetry and Spectroscopy (Academic Press, New York, 1979).
71. C. A. Mead, J. Chem. Phys. 78, 807 (1983). 10.1063/1.444780
72. Z. H. Top and M. Baer, Chem. Phys. 15, 49 (1976). 10.1016/0301-0104(76) 89006-4
73. C. A. Mead and D. G. Truhlar, J. Chem. Phys. 77, 6090 (1982). 10.1063/1.443853
74. G. J. Atchity, S. S. Xantheas, and K. Ruedenberg, J. Chem. Phys. 95, 1862 (1991). 10.1063/1.461036
75. D. R. Yarkony, J. Chem. Phys. 112, 2111 (2000). 10.1063/1.480779
76. M. L. Hause, Y. H. Yoon, A. S. Case, and F. F. Crim, J. Chem. Phys. 128, 104307 (2008). 10.1063/1.2831512
77. A. Iqbal, M. Cheung, M. Nix, and V. Stavros, J. Phys. Chem. A 113, 8157 (2009). 10.1021/jp9031223
78. A. Devine, M. Nix, R. Dixon, and M. Ashfold, J. Phys. Chem. A 112, 9563 (2008). 10.1021/jp802019v
79. H. An and K. Baeck, J. Phys. Chem. A 115, 13309 (2011). 10.1021/jp208117p
80. J. Lorentzon, P.-Å. Malmqvist, M. Fülscher, and B. O. Roos, Theor. Chem. Acc. 91, 91 (1995).
81. G. Czakó and J. M. Bowman, J. Chem. Phys. 136, 044307 (2012). 10.1063/1.3679014
82. See supplementary material at http://dx.doi.org/10.1063/1.4857335 E-JCPSA6-140-067401 for supplementary tables.
83. 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
84. G. A. Worth, H.-D. Meyer, H. Köppel, L. S. Cederbaum, and I. Burghardt, Int. Rev. Phys. Chem. 27, 569 (2008). 10.1080/01442350802137656
85. J. Gonzalez-Vazquez and L. Gonzalez, ChemPhysChem 11, 3617 (2010). 10.1002/cphc.201000557
86. K. A. Kistler and S. Matsika, J. Chem. Phys. 128, 215102 (2008). 10.1063/1.2932102
87. S. Matsika, J. Phys. Chem. A 109, 7538 (2005). 10.1021/jp0513622
88. J. D. Coe and T. J. Martinez, J. Am. Chem. Soc. 127, 4560 (2005). 10.1021/ja043093j
89. L. Blancafort and M. Robb, J. Phys. Chem. A 108, 10609 (2004). 10.1021/jp045985b
90. J. D. Coe, M. T. Ong, B. G. Levine, and T. J. Martinez, J. Phys. Chem. A 112, 12559 (2008). 10.1021/jp806072k
91. H. C. Longuet-Higgins, Proc. R. Soc. London, Ser. A 344, 147 (1975). 10.1098/rspa.1975.0095