Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems

Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems

Volumn , Issue , 2011, Pages 361-443

  Biczysko, Malgorzata ^a,b   Bloino, Julien ^a,b   Santoro, Fabrizio ^c   Barone, Vincenzo ^a  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^c CNR   (Italy)

Author keywords

Electronic spectra lineshapes; Single state harmonic; Time independent methods

Indexed keywords

EID: 84886574132     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9781118008720.ch8     Document Type: Chapter

References (156)

1. P. Jensen, P. R. Bunker, Computational Molecular Spectroscopy,Wiley, Chichester, 2000.
2. S. Carter, N.C. Handy, C. Puzzarini, R. Tarroni, P. Palmieri, Mol. Phys. 2000, 98, 1697.
3. M. Biczysko, R. Tarroni, S. Carter, J. Chem. Phys. 2003, 119, 4197.
4. R. Tarroni, S. Carter, Mol. Phys. 2004, 102, 2167.
5. V. Barone, J. Bloino, M. Biczysko, F. Santoro, J. Chem. Theory Comput. 2009, 5, 540.
6. J. Bloino, M. Biczysko, F. Santoro, V. Barone, J. Chem. Theory Comput. 2010, 6, 1256.
7. M. J. Frisch et al., Gaussian 09 Revision A.2, Gaussian, Wallingford, CT, 2009.
8. F. Santoro, FCclasses, a Fortran 77 code, 2008 webpage, available: http://village.pi. iccom.cnr.it, accessed July 12, 2011.
9. H.-C. Jankowiak, J. Huk, R. Berger, hotFCHT 2010, webpage: http://fias.uni-frankfurt.de/ berger/group/hotFCHT/index.html, accessed May 31, 2010.
10. M. Dierksen, FCFAST 2005 Version 1.0.
11. R. Borrelli, A. Peluso, MolFC, 2010 webpage, available: http://www.theochem.unisa.it/ molfc.html, accessed May 31, 2010.
12. K. M. Ervin, PESCAL, 2010 webpage, available: http://wolfweb.unr.edu/~ervin/pes/, accessed May 31, 2010.
13. M. Nooijen, A. Hazra, VIBRON, a program for vibronic coupling and Franck-Condon calculations, with contributions from J. F. Stanton and K. Sattelmeyer, University of Waterloo,Waterloo, Ontario, Canada, 2003, http://www.science.uwaterloo.ca/~nooijen/ Links/download.html, accessed June 13, 2010.
14. H. Meyer, Annu, Rev. Phys. Chem. 2002, 53, 141.
15. B. R. Sutcliffe, in Current Aspects of Quantum Chemistry, Vol. 21, R. Carbo, Ed., Elsevier, 1982.
16. M. J. Bramley, W. H. J. Green, N. C. Handy, Mol. Phys. 1991, 73, 1183.
17. L. S. Cederbaum,Born-Oppenheimer approximation and beyond, inConical Intersections, Electronic Structure, Dynamics and Spectroscopy, W. Domcke, R. Yarkony, H. Köppel, Eds. World Scientific, Singapore 2004, pp. 3-40.
18. C. Eckart, Phys. Rev. 1937, 47, 552.
19. C. Petrongolo, J. Chem. Phys. 1988, 89, 1287.
20. F. Santoro, C. Petrongolo, G. Schatz, J. Phys. Chem. A 2002, 106, 8276.
21. H. Köppel, Diabatic representation: Methods for the construction of diabatic electronic states, in Conical Intersections, Electronic Structure, Dynamics and Spectroscopy, W. Domcke, R.Yarkony, H.Köppel, Eds.,World Scientific, Singapore, 2004, pp. 175-204.
22. H. Köppel,W. Domcke, L. Cederbaum, The multi-mode vibronic-coupling approach, in Conical Intersections, Electronic Structure, Dynamics and Spectroscopy, W. Domcke, R. Yarkony, H. Köppel, Eds., World Scientific, Singapore, 2004, pp. 323-368.
23. IDEA: In-silico developments for emerging applications, available: http://idea.sns.it, accessed January 29, 2010.
24. N. Lin, F. Santoro, Y. Luo, X. Zhao, V. Barone, J. Phys. Chem. A 2002, 113, 4198.
25. D. A. Long, The Raman Effect: A Unified Treatment of the Theory of Raman Scattering by Molecules, Wiley, Chichester, 2002.
26. J. Franck, Trans. Faraday Soc. 1926, 21, 536.
27. E. U. Condon, Phys. Rev. 1928, 32, 858.
28. G. Herzberg, E. Teller, Z. Phys. Chem. B Chem. E 1933, 21, 410.
29. G. Orlandi, W. Siebrand, J. Chem. Phys. 1973, 58, 4513.
30. G. Herzberg, Molecular Spectra and Molecular Structure: III Electronic Spectra and Electronic Structure of Polyatomic Molecules, D. Van Nostrand, New York, 1966.
31. F. Santoro, A. Lami, R. Improta, J. Bloino, V. Barone, J. Chem. Phys. 2008, 128, 224311/ 1-17.
32. N. Lin, F. Santoro, X. Zhao, A. Rizzo, V. Barone, J. Phys. Chem. A 2008, 112, 12401.
33. F. Santoro, V. Barone, Int. J. Quant. Chem. 2010, 110, 476.
34. F. Duschinsky, Acta Physicochim. URSS 1937, 7, 551.
35. N. J. D. Lucas, J. Phys. B At. Mol. Phys. 1973, 6, 155.
36. I. Özkan, J. Mol. Spectrosc. 1990, 139, 147.
37. C. Zhixing, Theor. Chem. Acc. 1989, 75, 481.
38. E. Coutsias, C. Seok, K. Dill, J. Comput. Chem. 2004, 25, 1849.
39. T. E. Sharp, H. M. Rosenstock, J. Chem. Phys. 1963, 41, 3453.
40. R. Islampour, M. Dehestani, S. H. Lin, J. Mol. Spectrosc. 1999, 194, 179.
41. A. M. Mebel, M. Hayashi, K. K. Liang, S. H. Lin, J. Phys. Chem. A 1999, 103, 10674.
42. H. Kikuchi, M. Kubo, N. Watanabe, H. Suzuki, J. Chem. Phys. 2003, 119, 729.
43. J. Liang, H. Li, Mol. Phys. 2005, 103, 3337.
44. J.-L. Chang, J. Chem. Phys. 2008, 128, 174111/1-10.
45. H. Kupka, P. H. Cribb, J. Chem. Phys. 1986, 85, 1303.
46. L. S. Cederbaum, W. Domcke, J. Chem. Phys. 1976, 64, 603.
47. E. V. Doktorov, I. A. Malkin, V. I. Man'ko, J. Mol. Spectrosc. 1977, 64, 302.
48. P. T. Ruhoff, Chem. Phys. 1994, 186, 355.
49. P.-A. Malmqvist, N. Forsberg, Chem. Phys. 1998, 228, 227.
50. R. Borrelli, A. Peluso, J. Chem. Phys. 2008, 129, 064116.
51. P. Macak, Y. Luo, H. Ågren, Chem. Phys. Lett. 2000, 330, 447.
52. A. Hazra, H. H. Chang, M. Nooijen, J. Chem. Phys. 2004, 121, 2125/1-12.
53. J. Bloino, M. Biczysko, O. Crescenzi,V. Barone, J. Chem. Phys. 2008, 128, 244105/1-15.
54. M. de Groot, W. J. Buma, Chem. Phys. Lett. 2007, 435, 224.
55. M. de Groot, W. J. Buma, Chem. Phys. Lett. 2006, 420, 459.
56. M. Dierksen, S. Grimme, J. Chem. Phys. 2004, 120, 3544/1-11.
57. I. Pugliesi, N. M. Tonge, K. E. Hornsby, M. C. R. Cockett, M. J. Watkins, Phys. Chem. Chem. Phys. 2007, 9, 5436.
58. N. M. Tonge, E. C. MacMahon, I. Pugliesi, M. C. R. Cockett, J. Chem. Phys. 2007, 126, 154319/1-11.
59. S. H. Lin, H. Eyring, Proc. Natl. Acad. Sci. USA 1974, 71, 382.
60. J. Neugebauer, B. A. Hess, J. Chem. Phys. 2004, 120, 11564.
61. L. Peticolas, T. Rush III, Comput. Chem. 1995, 16, 1261.
62. A. Warshel, P. Dauber, J. Chem. Phys. 1977, 66, 5477.
63. E. J. Heller, R. L. Sundberg, D. Tannor, J. Phys. Chem. 1982, 86, 1822.
64. E. J. Heller, S.-Y. Lee, J. Chem. Phys. 1979, 71, 4777.
65. N. Lin, F. Santoro, A. Rizzo, Y. Luo, X. Zhao, V. Barone, J. Phys. Chem. A 2009, 113, 4198.
66. C. Toro, L. De Boni, N. Lin, F. Santoro, A. Rizzo, F. E. Hernandez, Chem. Eur. J. 2010, 16, 3504.
67. M. Lax, J. Chem. Phys. 1952, 20, 1752.
68. J. J. Markham, Rev. Mod. Phys. 1959, 31, 956.
69. N. R. Kestner, J. Logan, J. Jortner, J. Phys. Chem. 1974, 78, 2148.
70. F. Santoro, A. Lami, R. Improta, V. Barone, J. Chem. Phys. 2007, 126, 184102/1-11.
71. R. C. O'Rourke, Phys. Rev. 1953, 91, 65.
72. R. A. Marcus, J. Chem. Phys. 1965, 43, 1261.
73. R. A. Marcus, J. Chem. Phys. 1963, 38, 335.
74. R. A. Marcus, J. Chem. Phys. 1963, 39, 1734.
75. R. A. Marcus, J. Phys. Chem. 1989, 93, 307.
76. D. Gruner, P. Brumer, Chem. Phys. Lett. 1987, 138, 310.
77. D. E. Knuth, Art of Computer Programming, Vol. 1: Fundamental Algorithms, 3rd ed., Addison-Wesley, Reading, MA, 1997.
78. N. Wirth, Algorithms and Data Structures, Prentice-Hall, Englewood Cliffs, NJ, 1985.
79. P. T. Ruhoff, M. A. Ratner, Int. J. Quant. Chem. 2000, 77, 383.
80. A. Toniolo, M. Persico, J. Comp. Chem. 2001, 22, 968.
81. A. Hazra, M. Nooijen, Int. J. Quant. Chem. 2003, 95, 643.
82. M. Dierksen, S. Grimme, J. Chem. Phys. 2005, 122, 244101/1-9.
83. S. Schumm, M. Gerhards, K. Kleinermanns, J. Phys. Chem. A 2000, 104, 10645.
84. M. J. H. Kemper, J. M. F. Van Dijk, H. M. Buck, Chem. Phys. Lett. 1978, 53, 121.
85. T. Beyer, D. F. Swinehart, Commun. Assoc. Comput. Machin. 1973, 16, 379.
86. R. Berger, C. Fischer, M. Klessinger, J. Phys. Chem. A 1998, 102, 7157.
87. K. M. Ervin, T. M. Ramond, G. E. Davico, R. L. Schwartz, S. M. Casey,W. C. Lineberger, J. Phys. Chem. A 2001, 105, 10822.
88. H.-C. Jankowiak, J. L. Stuber, R. Berger, J. Chem. Phys. 2007, 127, 234101/1-23.
89. F. Santoro, R. Improta, A. Lami, J. Bloino, V. Barone, J. Chem. Phys. 2007, 126, 084509/ 1-13.
90. E. Hutchisson, Phys. Rev. 1930, 36, 410.
91. E. Hutchisson, Phys. Rev. 1931, 37, 45.
92. W. Smith, J. Phys. B 1969, 2, 1.
93. K. M. Ervin, J. Ho, W. C. Lineberger, J. Phys. Chem. 1988, 92, 5405.
94. M. Dierksen, S. Grimme, J. Phys. Chem. A 2004, 108, 10225.
95. J. Liang, H. Li, Chem. Phys. 2005, 314, 317.
96. P. T. Ruhoff, Chem. Phys. 1994, 186, 355.
97. S. Coriani, T. Kjoergaard, P. Jørgensen, K. Ruud, J. Huh, R. Berger, J. Chem. Theory Comput. 2010, 6, 1028.
98. J. S. Huh, H.-C. Jankowiak, J. L. Stuber, R. Berger, private communication.
99. I. A. Malkin, V. I. Man'ko, D. A. Trifonov, J. Math. Phys. 1973, 14, 576.
100. S. Carter, N. C. Handy, P. Rosmus, G. Chambaud, Mol. Phys. 1990, 71, 605.
101. F. Santoro, C. Petrongolo, Lanczos calculation of the X/A nonadiabatic Franck-Condon absorbtion spectrum of NO2, in Advances in Quantum Chemistry, Vol. 36, Academic, New York, 2000, pp. 323-339.
102. P. Jensen, T. E. Odaka,W. P. Kraemer, T. Hirano, P. R. Bunker, Spectrochim. Acta A 2002, 58, 763.
103. L. Jutier, C. Lèonard, F. Gatti, J. Chem. Phys. 2009, 130, 134301/1-10.
104. A. V. Marenich, J. E. Boggs, J. Chem. Phys. 2005, 122, 024308/1-11.
105. J. T. Hougen, J. Chem. Phys. 1962, 36, 519.
106. J. M. Brown, The Renner-Teller effect: The effective Hamiltonian approach, in Computational Molecular Spectroscopy, P. Jensen, P. R. Bunker, Eds., Wiley, Chichester, 2000, pp. 516-537.
107. H. Köppel, W. Domcke, L. S. Cederbaum, Adv. Chem. Phys. 1984, 57, 59.
108. M. Nooijen, Int. J. Quant. Chem. 2003, 95, 768.
109. T. Ichino, A. J. Gianola,W. C. Lineberg, J. F. Stanton, J. Chem. Phys. 2006, 125, 084312.
110. J. F. Stanton, J. Chem. Phys. 2007, 126, 134309.
111. M. Nooijen, Int. J. Quant. Chem. 2006, 106, 2489.
112. T. Ichino, J. Gauss, J. F. Stanton, J. Chem. Phys. 2009, 130, 174105.
113. M. S. Schuurman, D. E.Weinberg, D. Yarkony, J. Chem. Phys. 2007, 127, 104309/1-12.
114. P. S. Christopher, M. Shapiro, P. Brumer, J. Chem. Phys. 2006, 124, 184107/1-11.
115. M. S. Schuurman, D. E. Weinberg, D. Yarkony, Chem. Phys. 2008, 347, 57.
116. H. Beck, A. Jäckle, G. Worth, H.-D. Meyer, Phys. Rep. 2000, 324, 1.
117. R. Borrelli, A. Peluso, J. Chem. Phys. 2006, 125, 194308/1-8.
118. A. Peluso, R. Borrelli, A. Capobianco, J. Phys. Chem. A 2009, 113, 14831.
119. F. Chau, J. M. Dyke, E. P. Lee, D.Wang, J. Electron Spectrosc. Relat. Phenom. 1998, 97, 33.
120. J. M. Luis, D. M. Bishop, B. Kirtman, J. Chem. Phys. 2004, 120, 813.
121. J.M. Luis, M. Torrent-Sucarrat, M. Solá, D.M. Bishop, B. Kirtman, J. Chem.Phys. 2005, 122, 184104/1-13.
122. W. Eisfield, J. Phys. Chem. A 2006, 110, 3903.
123. J. M. Luis, B. Kirtman, O. Christiansen, J. Chem. Phys. 2006, 125, 154114.
124. V. Rodriquez-Garcia, K. Yagi, K. Hirao, S. Iwata, S. Hirata, J. Chem. Phys. 2006, 125, 104109.
125. J. M. Bowman, X. Huang, L. B. Harding, S. Carter, Mol. Phys. 2006, 104, 33.
126. V. Barone, J. Chem. Phys. 2005, 122, 014108/1-10.
127. H. Wang, C. Zhu, J.-G. Yu, S. H. Lin, J. Phys. Chem. A 2009, 113, 14407.
128. H. Köppel, Jahn-Teller and pseudo-Jahn-Teller intersections: Spectroscopy and vibronic dynamics, in Conical Intersections, Electronic Structure, Dynamics and Spectroscopy, W. Domcke, R. Yarkony, H. Köppel, Eds., World Scientific, Singapore, 2004, pp. 429-472.
129. I. B. Bersuker, Ed., The Jahn-Teller Effect: A Bibliographic Review, IFI/Plenum, New York, 1984.
130. C. Lanczos, Res. Nat. Bur. Stand. 1950, 45, 225.
131. R. Renner, Z. Phys. 1934, 92, 172.
132. P. Jensen, G. Osmann, P. R. Bunker, The Renner effect, in Computational Molecular Spectroscopy, P. Jensen, P. R. Bunker, Eds., Wiley, Chichester, 2000, pp. 487-515.
133. J. T. Hougen, J. Chem. Phys. 1962, 37, 403.
134. H. J. Werner, P. Knowles, J. Chem. Phys. 1988, 89, 5803.
135. T. Pacher, L. S. Cederbaum, H. Köppel, Adv. Chem. Phys. 2003, 84, 293.
136. R. Tarroni, A. Mitrushenkov, P. Palmieri, S. Carter, J. Chem. Phys. 2001, 115, 11200.
137. R. Tarroni, S. Carter, J. Chem. Phys. 2005, 123, 014320.
138. M. Biczysko, R. Tarroni, Mol. Phys. 2002, 100, 3667.
139. M. Biczysko, R. Tarroni, Phys. Chem. Chem. Phys. 2002, 4, 708.
140. M. Biczysko, R. Tarroni, Chem. Phys. Lett. 2005, 415, 223.
141. C. G. Eisenhardt, G. Pietraperzia, M. Becucci, Phys. Chem. Chem. Phys. 2001, 3, 1407.
142. L. J. H. Hoffmann, S. Marquardt, A. S. Gemechu, H. Baumgärtel, Phys. Chem. Chem. Phys. 2006, 8, 2360.
143. M. Biczysko, J. Bloino, V. Barone, Chem. Phys. Lett. 2009, 471, 143.
144. J. G. Radziszewski, Chem. Phys. Lett. 1999, 301, 565.
145. J. H. Miller, L. Adrews, P. Lund, P. N. Schatz, J. Chem. Phys. 1980, 73, 4932.
146. G.-S. Kim, A. Mebel, S. Lin, Chem. Phys. Lett. 2002, 361, 421.
147. V. S. Reddy, T. S. Venkatesan, S. Mahapatra, J. Chem. Phys. 2007, 126, 074306.
148. S. Vassiliev, D. Bruce, Photosynth. Res. 2008, 97, 75.
149. C. Adachi, M. A. Baldo, M. E. Thompson, S. Forrest, J. Appl. Phys 2001, 90, 5048.
150. J. Slinker, D. Bernards, P. Houston, H. Abruna, S. Bernhard, G. Malliaras, Chem. Commun. 2003, 2392.
151. J. Slinker, A. A. Gorodetsky, M. S. Lowry, J. Wang, S. Parker, R. Rohl, S. Bernhard, G. Malliaras, J. Am. Chem. Soc. 2004, 126, 2763.
152. H. Du, R. A. Fuh, J. Li, A. Corkan, J. S. Lindsey, Photochem. Photobiol. 1998, 68, 141.
153. H. H. Strain, M. R. Thomas, J. J. Katz, Biochim. Biophys. Acta 1963, 75, 306.
154. M. Cossi, G. Scalmani, N. Rega, V. Barone, J. Comp. Chem. 2003, 24, 669.
155. F. De Angelis, F. Santoro, M. K. Nazeruddin, V. Barone, J. Phys. Chem. B 2008, 112, 13181.
156. M. E. Beck, Int. J. Quant. Chem. 2004, 101, 683.