Second-order nonadiabatic couplings from time-dependent density functional theory: Evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections

Journal of Chemical Physics

Volumn 135, Issue 7, 2011, Pages

  Hu, Chunping ^a   Sugino, Osamu ^b   Watanabe, Kazuyuki ^a  

^a TOKYO UNIVERSITY OF SCIENCE   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CARTESIAN COMPONENTS; CONICAL INTERSECTION; DYNAMICS SIMULATION; FIRST-ORDER; INTERSECTION POINTS; JAHN-TELLER; JAHN-TELLER SYSTEM; LINEAR-RESPONSE THEORY; NON-ADIABATIC COUPLING; NON-ADIABATIC DYNAMICS; NON-ADIABATIC PROCESS; QUANTUM MECHANICAL SIMULATIONS; QUANTUM SIMULATIONS; SECOND ORDERS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

COUPLINGS; EXCITED STATES; QUANTUM CHEMISTRY; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY;

ARTICLE; CHEMICAL MODEL; COMPUTER SIMULATION; ELECTRON; QUANTUM THEORY;

COMPUTER SIMULATION; ELECTRONS; MODELS, CHEMICAL; QUANTUM THEORY;

EID: 80052063498     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3624565     Document Type: Article

References (53)

1. D. R. Yarkony, Rev. Mod. Phys. 68, 985 (1996). 10.1103/RevModPhys.68.985
2. H. Nakamura, Nonadiabatic Transitions: Concepts, Basic Theories, and Applications (World Scientific, Singapore, 2002).
3. M. Baer, Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections (Wiley, Hoboken, NJ, 2006).
4. N. L. Doltsinis and D. Marx, Phys. Rev. Lett. 88, 166402 (2002). 10.1103/PhysRevLett.88.166402
5. X. Li, J. C. Tully, H. B. Schlegel, and M. J. Frisch, J. Chem. Phys. 123, 084106 (2005). 10.1063/1.2008258 (Pubitemid 41417644)
6. C. M. Isborn, X. Li, and J. C. Tully, J. Chem. Phys. 126, 134307 (2007). 10.1063/1.2713391 (Pubitemid 46553690)
7. T. D. Martnez, Chem. Phys. Lett. 272, 139 (1997). 10.1016/S0009-2614(97) 88000-1
8. T. Yonehara and K. Takatsuka, J. Chem. Phys. 128, 154104 (2008). 10.1063/1.2904867 (Pubitemid 351574607)
9. T. Yonehara and K. Takatsuka, J. Chem. Phys. 129, 134109 (2008). 10.1063/1.2987302
10. S. R. Billeter and A. Curioni, J. Chem. Phys. 122, 034105 (2005). 10.1063/1.1834562 (Pubitemid 41047648)
11. V. Chernyak and S. Mukamel, J. Chem. Phys. 112, 3572 (2000). 10.1063/1.480511
12. R. Baer, Chem. Phys. Lett. 364, 75 (2002). 10.1016/S0009-2614(02)01214-9
13. C. Hu, H. Hirai, and O. Sugino, J. Chem. Phys. 127, 064103 (2007). 10.1063/1.2755665 (Pubitemid 47258933)
14. C. Hu, H. Hirai, and O. Sugino, J. Chem. Phys. 128, 154111 (2008). 10.1063/1.2900647 (Pubitemid 351574614)
15. M. E. Casida, in Recent Advances in Density Functional Methods, Part I, edited by, D. P. Chong, (World Scientific, Singapore, 1995), p. 155.
16. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996). 10.1063/1.471140
17. C. Hu, O. Sugino, and Y. Tateyama, J. Chem. Phys. 131, 114101 (2009). 10.1063/1.3226344
18. R. Send and F. Furche, J. Chem. Phys. 132, 044107 (2010). 10.1063/1.3292571
19. E. Tapavicza, I. Tavernelli, and U. Rothlisberger, Phys. Rev. Lett. 98, 023001 (2007). 10.1103/PhysRevLett.98.023001 (Pubitemid 46135203)
20. I. Tavernelli, E. Tapavicza, and U. Rothlisberger, J. Chem. Phys. 130, 124107 (2009). 10.1063/1.3097192
21. I. Tavernelli, B. F. E. Curchod, A. Laktionov, and U. Rothlisberger, J. Chem. Phys 133, 194104 (2010). 10.1063/1.3503765
22. C. Hu, O. Sugino, H. Hirai, and Y. Tateyama, Phys. Rev. A 82, 062508 (2010). 10.1103/PhysRevA.82.062508
23. I. Tavernelli, B. F. E. Curchod, and U. Rothlisberger, J. Chem. Phys. 131, 196101 (2009). 10.1063/1.3265858
24. I. Tavernelli, B. F. E. Curchod, and U. Rothlisberger, Phys. Rev. A 81, 052508 (2010). 10.1103/PhysRevA.81.052508
25. E. Tapavicza, I. Tavernelli, U. Rothlisberger, C. Filippi, and M. E. Casida, J. Chem. Phys. 129, 124108 (2008). 10.1063/1.2978380
26. U. Werner, R. Mitri, T. Suzuki, and V. Bonai-Kouteck, Chem. Phys. 349, 319 (2008). 10.1016/j.chemphys.2008.02.061
27. H. Hirai and O. Sugino, Phys. Chem. Chem. Phys. 11, 4570 (2009). 10.1039/b901144g
28. L. T. Redmon, Phys. Rev. A 25, 2453 (1982). 10.1103/PhysRevA.25.2453
29. B. H. Lengsfield III and D. R. Yarkony, J. Chem. Phys. 84, 348 (1986). 10.1063/1.450144
30. H. gren, A. Flores-Riveros, and H. J. A. Jensen, Phys. Rev. A 34, 4606 (1986). 10.1103/PhysRevA.34.4606
31. M. Santer, U. Manthe, and G. Stock, J. Chem. Phys. 114, 2001 (2001). 10.1063/1.1336576 (Pubitemid 32873180)
32. T. J. Martnez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. A 101, 6389 (1997). 10.1021/jp970842t
33. M. Ben-Nun and T. J. Martnez, Chem. Phys. Lett. 298, 57 (1998). 10.1016/S0009-2614(98)01115-4
34. C. Hu, O. Sugino, and Y. Miyamoto, Phys. Rev. A 74, 032508 (2006). 10.1103/PhysRevA.74.032508 (Pubitemid 44477059)
35. C. Hu and O. Sugino, J. Chem. Phys. 126, 074112 (2007). 10.1063/1.2436887
36. I. B. Bersuker, Chem. Rev. 101, 1067 (2001). 10.1021/cr0004411 (Pubitemid 35375213)
37. I. B. Bersuker, The Jahn-Teller Effect (Cambridge University Press, Cambridge, England, 2006).
38. C. Jungen and A. J. Merer, Mol. Phys. 40, 1 (1980). 10.1080/ 00268978000101291
39. I. A. Mikhailov, V. Kokoouline,. Larson, S. Tonzani, and C. H. Greene, Phys. Rev. A 74, 032707 (2006). 10.1103/PhysRevA.74.032707 (Pubitemid 44434909)
40. . Vibk, G. J. Halsz, T. Vrtei, S. Suhai, M. Baer, and J. P. Toennies, J. Chem. Phys. 119, 6588 (2003). 10.1063/1.1601592
41. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Mater. Sci. 25, 478 (2002). The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, the Université de Lige, Mitsubishi Chemical Corp., and other contributors; see http://www.abinit.org. 10.1016/S0927-0256(02)00325-7 (Pubitemid 35251749)
42. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B. 54, 1703 (1996). 10.1103/PhysRevB.54.1703
43. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
44. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982). 10.1103/PhysRevB.26.1738
45. R. Abrol, A. Shaw, and A. Kuppermann, J. Chem. Phys. 115, 4640 (2001). 10.1063/1.1390510 (Pubitemid 32902717)
46. G. Halsz,. Vibk, A. M. Mebel, and M. Baer, Chem. Phys. Lett. 358, 163 (2002). 10.1016/S0009-2614(02)00623-1
47. G. Halaz,. Vibk, A. M. Mebel, and M. Baer, J. Chem. Phys. 118, 3052 (2003). 10.1063/1.1536925
48. J. L. Martins, R. Car, and J. Buttet, J. Chem. Phys. 78, 5646 (1983). 10.1063/1.445446
49. W. H. Gerber and E. Schumacher, J. Chem. Phys. 69, 1692 (1978). 10.1063/1.436746
50. Y. Liu, I. B. Bersuker, W. Zou, and J. E. Boggs, Chem. Phys. 376, 30 (2010). 10.1016/j.chemphys.2010.07.029
51. G. J. Halsz,. Vibk, R. Baer, and M. Baer, J. Chem. Phys. 124, 081106 (2006). 10.1063/1.2178789
52. D. R. Yarkony, J. Chem. Phys. 84, 3206 (1986). 10.1063/1.450250
53. M. Desouter-Lecomte, D. Dehareng, B. Leyh-Nihant, M. Th. Praet, A. J. Lorquet, and J. C. Lorquet, J. Phys. Chem. 89, 214 (1985). 10.1021/j100248a006