Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium

Journal of Chemical Physics

Volumn 131, Issue 2, 2009, Pages

  Lehtonen, Olli ^a   Sundholm, Dage ^a   Send, Robert ^b   Johansson, Mikael P ^c  

^a UNIVERSITY OF HELSINKI   (Finland)

^b UNIVERSITY OF KARLSRUHE   (Germany)

^c AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMPTOTIC BEHAVIORS; BASIS SETS; BASIS-SET LIMITS; COUPLED CLUSTERS; COUPLED-CLUSTER CALCULATIONS; DENSITY FUNCTIONALS; DIFFUSE FUNCTIONS; ELECTRONIC EXCITATION SPECTRA; EXCHANGE-CORRELATION POTENTIAL; GENERALIZED GRADIENT APPROXIMATIONS; HYBRID FUNCTIONALS; LINEAR-RESPONSE APPROACHES; LOW-EXCITATION ENERGY; SYSTEMATIC STUDY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

BUTADIENE; EXCITATION ENERGY; EXCITED STATES; SET THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 67650770631     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3158990     Document Type: Article

References (130)

1. R. van Leeuwen, Int. J. Mod. Phys. B 0217-9792 15, 1969 (2001). 10.1142/S021797920100499X
2. M. A. L. Marques and E. K. U. Gross, Annu. Rev. Phys. Chem. 0066-426X 55, 427 (2004). 10.1146/annurev.physchem.55.091602.094449
3. K. Burke, J. Werschnick, and E. K. U. Gross, J. Chem. Phys. 0021-9606 123, 062206 (2005). 10.1063/1.1904586
4. F. Furche and K. Burke, in Annual Reports in Computational Chemistry, edited by, D. Spellmeyer, (Elsevier, Amsterdam, 2005), Vol. 1, pp. 19-30.
5. D. Rappoport and F. Furche, in Time-Dependent Density Functional Theory, Lecture Notes in Physics Vol. 706, edited by, M. A. L. Marques, C. A. Ullrich, F. Nogueira, A. Rubio, K. Burke, and, E. K. U. Gross, (Springer-Verlag, Berlin, 2006), pp. 337-354.
6. D. Sundholm, Chem. Phys. Lett. 0009-2614 302, 480 (1999). 10.1016/S0009-2614(99)00194-3
7. J. Autschbach, T. Ziegler, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 0021-9606 116, 6930 (2002). 10.1063/1.1436466
8. P. J. Stephens, D. M. McCann, F. J. Devlin, J. R. Cheeseman, and M. J. Frisch, J. Am. Chem. Soc. 0002-7863 126, 7514 (2004). 10.1021/ja049185q
9. L. X. Benedict, A. Puzder, A. J. Williamson, J. C. Grossman, G. Galli, J. E. Klepeis, J. Y. Raty, and O. Pankratov, Phys. Rev. B 0163-1829 68, 085310 (2003). 10.1103/PhysRevB.68.085310
10. F. Furche and R. Ahlrichs, J. Chem. Phys. 0021-9606 117, 7433 (2002). 10.1063/1.1508368
11. F. Furche and D. Rappoport, in Computational Photochemistry, Computational and Theoretical Chemistry Vol. 16, edited by, M. Olivucci, (Elsevier, Amsterdam, 2005).
12. J. H. Starcke, M. Wormit, J. Schirmer, and A. Dreuw, Chem. Phys. 0301-0104 329, 39 (2006). 10.1016/j.chemphys.2006.07.020
13. N. X. Wang and A. K. Wilson, J. Chem. Phys. 0021-9606 121, 7632 (2004). 10.1063/1.1792071
14. B. P. Prascher, B. R. Wilson, and A. K. Wilson, J. Chem. Phys. 0021-9606 127, 124110 (2007). 10.1063/1.2768602
15. S. Grimme, F. Furche, and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 361, 321 (2002). 10.1016/S0009-2614(02)00975-2
16. M. R. Silva-Junior, M. Schreiber, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 0021-9606 129, 104103 (2008). 10.1063/1.2973541
17. O. Lehtonen and D. Sundholm, J. Chem. Phys. 0021-9606 125, 144314 (2006). 10.1063/1.2354496
18. O. Lehtonen, D. Sundholm, and T. Vänskä, Phys. Chem. Chem. Phys. 1463-9076 10, 4535 (2008). 10.1039/b804212h
19. O. Lehtonen and D. Sundholm, in Silicon Nanophotonics: Basic Principles, Present Status and Perspectives, edited by, L. Khriachtchev, (World Scientific, Singapore, 2009), pp. 61-88.
20. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 0021-9606 108, 4439 (1998). 10.1063/1.475855
21. M. E. Casida and D. R. Salahub, J. Chem. Phys. 0021-9606 113, 8918 (2000). 10.1063/1.1319649
22. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 1050-2947 49, 2421 (1994). 10.1103/PhysRevA.49.2421
23. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 0021-9606 120, 8425 (2004). 10.1063/1.1688752
24. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 0009-2614 393, 51 (2004). 10.1016/j.cplett.2004.06.011
25. A. Dreuw and M. Head-Gordon, Chem. Rev. (Washington, D.C.) 0009-2665 105, 4009 (2005). 10.1021/cr0505627
26. J. Neugebauer, O. Gritsenko, and E. J. Baerends, J. Chem. Phys. 0021-9606 124, 214102 (2006). 10.1063/1.2197829
27. T. Ziegler, M. Seth, M. Krykunov, and J. Autschbach, J. Chem. Phys. 0021-9606 129, 184114 (2008). 10.1063/1.3009622
28. M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 0021-9606 128, 044118 (2008). 10.1063/1.2831900
29. R. Kobayashi and R. D. Amos, Chem. Phys. Lett. 0009-2614 420, 106 (2006). 10.1016/j.cplett.2005.12.040
30. R. Send and D. Sundholm, Phys. Chem. Chem. Phys. 1463-9076 9, 2862 (2007). 10.1039/b616137e
31. I. B. Nielsen, L. Lammich, and L. H. Andersen, Phys. Rev. Lett. 0031-9007 96, 018304 (2006). 10.1103/PhysRevLett.96.018304
32. R. Send, D. Sundholm, M. P. Johansson, and F. Pawowski, " Excited state potential energy surfaces of polyenes and protonated Schiff bases.," J. Chem. Theory Comp. (submitted).
33. B. O. Roos and P. R. Taylor, Chem. Phys. 0301-0104 48, 157 (1980). 10.1016/0301-0104(80)80045-0
34. K. Andersson, P. Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 0021-9606 96, 1218 (1992). 10.1063/1.462209
35. P. Celani and H. J. Werner, J. Chem. Phys. 0021-9606 119, 5044 (2003). 10.1063/1.1597672
36. B. G. Levine, J. D. Coe, and T. J. Martínez, J. Phys. Chem. B 1089-5647 112, 405 (2008). 10.1021/jp0761618
37. S. Grimme and M. Waletzke, J. Chem. Phys. 0021-9606 111, 5645 (1999). 10.1063/1.479866
38. C. M. Marian and N. Gilka, J. Chem. Theory Comput. 1549-9618 4, 1501 (2008). 10.1021/ct8001738
39. R. Send and D. Sundholm, J. Phys. Chem. A 1089-5639 111, 27 (2007). 10.1021/jp065510f
40. R. Send and D. Sundholm, J. Phys. Chem. A 1089-5639 111, 8766 (2007). 10.1021/jp073908l
41. M. Wanko, M. Garavelli, F. Bernardi, T. A. Miehaus, T. Frauenheim, and M. Elstner, J. Chem. Phys. 0021-9606 120, 1674 (2004). 10.1063/1.1635798
42. R. McDiarmid, Adv. Chem. Phys. 0065-2385 110, 177 (1999). 10.1002/9780470141694.ch2
43. L. J. Rothberg, D. P. Gerrity, and V. Vaida, J. Chem. Phys. 0021-9606 73, 5508 (1980). 10.1063/1.440070
44. In the present case we consider an accuracy of about 0.1 eV as sufficient.
45. D. Feller, E. D. Glendening, D. E. Woon, and M. W. Feyereisen, J. Chem. Phys. 0021-9606 103, 3526 (1995). 10.1063/1.470237
46. M. W. Feyereisen, D. Feller, and D. A. Dixon, J. Phys. Chem. 0022-3654 100, 2993 (1996). 10.1021/jp952860l
47. F. Weigend and M. Häser, Theor. Chem. Acc. 1432-881X 97, 331 (1997). 10.1007/s002140050269
48. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 0021-9606 97, 2571 (1992). 10.1063/1.463096
49. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 0021-9606 100, 5829 (1994). 10.1063/1.467146
50. F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 294, 143 (1998). 10.1016/S0009-2614(98)00862-8
51. N. C. Craig, P. Groner, and D. C. McKean, J. Phys. Chem. A 1089-5639 110, 7461 (2006). 10.1021/jp060695b
52. The structural parameters from electron diffraction (Ref.) as listed by Herzberg (Ref.) are 147.6 and 133.7 pm for the C-C bond lengths and 122.9° for the C-C-C angle.
53. J. Olsen and P. Jørgensen, J. Chem. Phys. 0021-9606 82, 3235 (1985). 10.1063/1.448223
54. H. Koch and P. Jørgensen, J. Chem. Phys. 0021-9606 93, 3333 (1990). 10.1063/1.458814
55. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 0009-2614 243, 409 (1995). 10.1016/0009-2614(95)00841-Q
56. C. Hättig and F. Weigend, J. Chem. Phys. 0021-9606 113, 5154 (2000). 10.1063/1.1290013
57. A. Köhn and C. Hättig, J. Chem. Phys. 0021-9606 119, 5021 (2003). 10.1063/1.1597635
58. C. Hättig, Adv. Quantum Chem. 0065-3276 50, 37 (2005). 10.1016/S0065-3276(05)50003-0
59. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 0021-9606 76, 1910 (1982). 10.1063/1.443164
60. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 207, 414 (1993). 10.1016/0009-2614(93)89023-B
61. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 0021-9606 105, 1451 (1996). 10.1063/1.472007
62. O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 0009-2614 256, 185 (1996). 10.1016/0009-2614(96)00394-6
63. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 0021-9606 103, 7429 (1995). 10.1063/1.470315
64. H. Koch, O. Christiansen, P. Jørgensen, A. M. Sanchez de Merás, and T. Helgaker, J. Chem. Phys. 0021-9606 106, 1808 (1997). 10.1063/1.473322
65. T. Helgaker, P. Jørgersen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2000).
66. F. Weigend, Phys. Chem. Chem. Phys. 1463-9076 8, 1057 (2006). 10.1039/b515623h
67. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 117, 10548 (2002). 10.1063/1.1520138
68. D. Feller, J. Comput. Chem. 0192-8651 17, 1571 (1996).
69. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. L. Windus, J. Chem. Inf. Model. 1549-9596 47, 1045 (2007). 10.1021/ci600510j
70. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 0031-9007 52, 997 (1984). 10.1103/PhysRevLett.52.997
71. M. E. Casida, in Recent Advances in Density Functional Methods, edited by, D. P. Chong, (World Scientific, Singapore, 1995), Pt. I, p. 155.
72. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 256, 454 (1996). 10.1016/0009-2614(96)00440-X
73. E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory II, Topics in Current Chemistry, Vol. 181, edited by, R. F. Nalewajski, (Springer-Verlag, Berlin, 1996), pp. 81-172.
74. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 0068-6735 26, 376 (1930). 10.1017/S0305004100016108
75. J. C. Slater, Phys. Rev. 81, 385 (1951). 10.1103/PhysRev.81.385
76. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 0008-4204 58, 1200 (1980).
77. J. P. Perdew, Phys. Rev. B 0163-1829 33, 8822 (1986). 10.1103/PhysRevB.33.8822
78. A. D. Becke, Phys. Rev. A 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38. 3098
79. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
80. A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
81. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
82. A. D. Becke, J. Chem. Phys. 0021-9606 98, 1372 (1993). 10.1063/1.464304
83. J. P. Perdew, K. Burke, and M. Ernzerhof, J. Chem. Phys. 0021-9606 105, 9982 (1996). 10.1063/1.472933
84. DALTON, an ab initio electronic structure program, Release 2.0, see http://www.kjemi.uio.no/software/dalton/dalton.html, 2005.
85. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 0009-2614 162, 165 (1989) 10.1016/0009-2614(89)85118-8, current version, see http://www.turbomole.com.
86. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
87. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 100, 7410 (1994). 10.1063/1.466884
88. A. Wilson, T. van Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: THEOCHEM 0166-1280 388, 339 (1997).
89. O. Treutler and R. Ahlrichs, J. Chem. Phys. 0021-9606 102, 346 (1995). 10.1063/1.469408
90. The grid type used was reference combined with the diffuse 6 option increasing the radial extent of the grid.
91. Tighter convergence criteria include keywords scfconv 10, denconv 1d-8, and rpaconv 8.
92. This DALTON grid is defined with the keyword FINE.
93. Q obtained with different basis sets.
94. W. Klopper, J. Noga, H. Koch, and T. Helgaker, Theor. Chem. Acc. 1432-881X 97, 164 (1997). 10.1007/s002140050250
95. A. Karton, P. R. Taylor, and J. M. L. Martin, J. Chem. Phys. 0021-9606 127, 064104 (2007). 10.1063/1.2755751
96. M. P. Johansson and J. Olsen, J. Chem. Theory Comput. 1549-9618 4, 1460 (2008). 10.1021/ct800182e
97. J. P. Doering and R. McDiarmid, J. Chem. Phys. 0021-9606 75, 2477 (1981). 10.1063/1.442278
98. O. A. Mosher, W. M. Flicker, and A. Kuppermann, J. Chem. Phys. 0021-9606 59, 6502 (1973). 10.1063/1.1680030
99. R. McDiarmid, J. Chem. Phys. 0021-9606 64, 514 (1976). 10.1063/1.432240
100. M. Dallos and H. Lischka, Theor. Chem. Acc. 1432-881X 112, 16 (2004). 10.1007/s00214-003-0557-9
101. C. O. Almbladh and U. von Barth, Phys. Rev. B 0163-1829 31, 3231 (1985). 10.1103/PhysRevB.31.3231
102. L. Serrano-Andŕs, M. Merchán, I. Nebot-Gil, R. Lindh, and B. O. Roos, J. Chem. Phys. 0021-9606 98, 3151 (1993). 10.1063/1.465071
103. J. P. Doering and R. McDiarmid, J. Chem. Phys. 0021-9606 73, 3617 (1980). 10.1063/1.440587
104. S. P. A. Sauer, M. Schreiber, M. R. Silva-Junior, and W. Thiel, J. Chem. Theory Comput. 1549-9618 5, 555 (2009). 10.1021/ct800256j
105. M. Schreiber, M. R. Silva-Junior, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 0021-9606 128, 134110 (2008). 10.1063/1.2889385
106. P. Du, S. C. Racine, and E. R. Davidson, J. Phys. Chem. 0022-3654 94, 3944 (1990). 10.1021/j100373a015
107. K. B. Wiberg, C. M. Hadad, G. B. Ellison, and J. B. Foresman, J. Phys. Chem. 0022-3654 97, 13586 (1993). 10.1021/j100153a028
108. C. Hättig, in Computational Nanoscience: Do It Yourself!, NIC Series, edited by, J. Grotendorst, S. Blugel, and, D. Marx, (The John von Neumann Institute for Computing (NIC), Jülich, 2006), Vol. 31, pp. 245-278.
109. J. Lappe and R. J. Cave, J. Phys. Chem. A 1089-5639 104, 2294 (2000). 10.1021/jp992518z
110. P. Strodel and P. Tavan, J. Chem. Phys. 0021-9606 117, 4677 (2002). 10.1063/1.1497678
111. R. J. Cave, F. Zhang, N. T. Maitra, and K. Burke, Chem. Phys. Lett. 0009-2614 389, 39 (2004). 10.1016/j.cplett.2004.03.051
112. L. Serrano-Andŕs, J. Sanchez-Mann, and I. Nebot-Gil, J. Chem. Phys. 0021-9606 97, 7499 (1992). 10.1063/1.463521
113. P. G. Szalay, A. Karpfen, and H. Lischka, Chem. Phys. 0301-0104 130, 219 (1989). 10.1016/0301-0104(89)87052-1
114. R. J. Cave and E. R. Davidson, J. Chem. Phys. 0021-9606 91, 4481 (1987). 10.1021/j100301a013
115. J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, J. Chem. Phys. 0021-9606 105, 6979 (1996). 10.1063/1.471988
116. N. C. Handy and A. J. Cohen, Mol. Phys. 0026-8976 99, 403 (2001). 10.1080/00268970010018431
117. V. Polo, E. Kraka, and D. Cremer, Mol. Phys. 0026-8976 100, 1771 (2002). 10.1080/00268970110111788
118. V. Polo, E. Kraka, and D. Cremer, Theor. Chem. Acc. 1432-881X 107, 291 (2002). 10.1007/s00214-002-0331-4
119. D. Cremer, M. Filatov, V. Polo, E. Kraka, and S. Shaik, Int. J. Mol. Sci. 1422-0067 3, 604 (2002). 10.3390/i3060604
120. M. P. Johansson and D. Sundholm, J. Chem. Phys. 0021-9606 120, 3229 (2004). 10.1063/1.1640343
121. R. R. Chadwick, D. P. Gerrity, and B. S. Hudson, Chem. Phys. Lett. 0009-2614 115, 24 (1985). 10.1016/0009-2614(85)80095-6
122. R. R. Chadwick, M. Z. Zgierski, and B. S. Hudson, J. Chem. Phys. 0021-9606 95, 7204 (1991). 10.1063/1.461397
123. R. McDiarmid and A. H. Sheybani, J. Chem. Phys. 0021-9606 89, 1255 (1988). 10.1063/1.455177
124. B. Ostojić and W. Domcke, Chem. Phys. 0301-0104 269, 1 (2001). 10.1016/S0301-0104(01)00373-1
125. S. D. Peyerimhoff and R. J. Buenker, Theor. Chim. Acta 0040-5744 27, 243 (1972). 10.1007/BF01046368
126. G. Ghigo, B. O. Roos, and P. Å. Malmqvist, Chem. Phys. Lett. 0009-2614 396, 142 (2004). 10.1016/j.cplett.2004.08.032
127. A. Wasserman and K. Burke, Phys. Rev. Lett. 0031-9007 95, 163006 (2005). 10.1103/PhysRevLett.95.163006
128. M. van Faassen and K. Burke, Phys. Chem. Chem. Phys. 1463-9076 11, 4437 (2009). 10.1039/b901402k
129. A. Almenningen, O. Bastiansen, and M. Traetteberg, Acta Chem. Scand. 0904-213X 12, 1221 (1958). 10.3891/acta.chem.scand.12-1221
130. G. Herzberg, Electronic Spectra and Electronic Structure of Polyatomic Molecules, Molecular Spectra and Molecular Structure Vol. 3 (Van Nostrand, New York, 1966).