Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy

Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems

Volumn , Issue , 2011, Pages 77-135

  Rizzo, Antonio ^a   Coriani, Sonia ^b,c   Ruud, Kenneth ^d  

^a AREA DELLA RICERCA   (Italy)

^b UNIVERSITY OF TRIESTE   (Italy)

^c UNIVERSITY OF OSLO   (Norway)

^d UNIVERSITY OF TROMSØ   (Norway)

Author keywords

Observables, computable; Response function, approaches; Vibrational, VCD, ROA, CARS

Indexed keywords

EID: 84962343801     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9781118008720.ch2     Document Type: Chapter

References (297)

1. D. N. Zubarev, Nonequilibrium Statistical Mechanic, Consultants Bureau, New York, 1974.
2. J. Linderberg, Y. Ö hrn, Propagators in Quantum Chemistry, Academic, London, 1973.
3. E. Dalgaard, Phys. Rev. A 1982, 26, 26.
4. J. Olsen, P. Jørgensen, J. Chem. Phys. 1985, 82, 3235.
5. J. Olsen, P. Jørgensen, in Modern Electronic Structure Theory, Part II, D. R. Yarkony, Ed., World Scientific, Singapore, 1995, p. 857.
6. P. W. Langhoff, S. T. Epstein, M. Karplus, Rev. Modern Phys. 1972, 44, 602.
7. E. Runge, E. K. U. Gross, Phys. Rev. Lett. 1984, 52, 997.
8. M. A. L. Marques, E. K. U. Gross, Annu. Rev. Phys. Chem. 2004, 55, 427.
9. O. Christiansen, C. Hättig, P. Jørgensen, Int. J. Quant. Chem. 1998, 68, 1.
10. R. Moccia, Int. J. Quant. Chem. 1973, 7, 779.
11. J. Frenkel, Wave Mechanics, Advanced General Theory, Clarendon, Oxford, 1934.
12. P. Ehrenfest, Z. Phys. 1927, 45, 455.
13. H. Hellman, Einführung in die Quantenchemie, Franz Deuticke, Leipzig, 1937.
14. R. P. Feynman, Phys. Rev. 1939, 56, 340.
15. T. Helgaker, P. Jørgensen, in Methods in Computational Molecular Physics, S. Wilson, H. F. Diercksen, Eds., Plenum, New York, 1992, 353.
16. C. Hättig, O. Christiansen, P. Jørgensen, J. Chem. Phys. 1998, 108, 8331.
17. C. Hättig, P. Jørgensen, J. Chem. Phys. 1998, 109, 9219.
18. H. J. Aa. Jensen, H. Koch, P. Jørgensen, J. Olsen, Chem. Phys. 1988, 119, 297.
19. J. Olsen, H. J. Aa. Jensen, P. Jørgensen, J. Comp. Phys. 1988, 74, 265.
20. H. Hettema, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, J. Chem. Phys. 1992, 97, 1174.
21. O. Vahtras, H.Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker, J. Olsen, J. Chem. Phys. 1992, 97, 9178.
22. P. Norman, D. Jonsson, O. Vahtras, H. Ågren, Chem. Phys. Lett. 1995, 242, 7.
23. D. Jonsson, P. Norman, H. Ågren, J. Chem. Phys. 1996, 105, 6401.
24. P. Norman, D. Jonsson, H.Ågren, P. Dahle, K. Ruud, T. Helgaker, H. Koch, Chem. Phys. Lett. 1996, 253, 1.
25. P. Salek, O. Vahtras, T. Helgaker, H. Ågren, J. Chem. Phys. 2002, 117, 9630.
26. K. Sasagane, F. Aiga, R. Itoh, J. Chem. Phys. 1993, 99, 3738.
27. P. Cronstrand, Y. Luo, P. Norman, H. Ågren, Chem. Phys. Lett. 2003, 375, 233.
28. H. Larsen, P. Jørgensen, J. Olsen, T. Helgaker, J. Chem. Phys. 2000, 113, 8908.
29. S. Coriani, S. Høst, B. Jansík, L. Thøgersen, J. Olsen, P. Jørgensen, S. Reine, F. Pawlowski, T. Helgaker, P. Salek, J. Chem. Phys. 2007, 126, 154108.
30. T. Kjærgaard, P. Jørgensen, J. Olsen, S. Coriani, T. Helgaker, J. Chem. Phys. 2008, 129, 054106.
31. J. Kussmann, C. Ochsenfeld, J. Chem. Phys. 2007, 127, 204103.
32. A. J. Thorvaldsen, K. Ruud, K. Kristensen, P. Jørgensen, S. Coriani, J. Chem. Phys. 2008, 129, 214108.
33. F. London, J. Phys. Radium 1937. 8, 397.
34. M. Krykunov, J. Autschbach, J. Chem. Phys. 2005, 123, 114103.
35. P. Norman, D. Bishop, H. Jensen, J. Oddershede, J. Chem. Phys. 2001, 115, 10323.
36. P. Norman, A. Jiemchooroj, B. E. Sernelius, J. Chem. Phys. 2003, 118, 9167.
37. A. Jiemchooroj, P. Norman, B. Sernelius, J. Chem. Phys. 2005, 123, 1.
38. P. Norman, D. Bishop, H. Jensen, J. Oddershede, J. Chem. Phys. 2005, 123, 1.
39. A. Jiemchooroj, P. Norman, J. Chem. Phys. 2007, 126, 134102.
40. H. Solheim, K. Ruud, S. Coriani, P. Norman, J. Chem. Phys. 2008, 128, 094103.
41. B. J. Orr, J. F. Ward, Mol. Phys. 1971, 20, 513.
42. L. D. Barron, Molecular Light Scattering and Optical Activity, Cambridge University Press, Cambridge, 2004.
43. K. Kristensen, J. Kauczor, T. Kjærgaard, P. Jørgensen, J. Chem. Phys. 2009, 131, 044112.
44. M. Krykunov, M. Seth, T. Ziegler, J. Autschbach, J. Chem. Phys. 2007, 127, 244102.
45. P. Norman, K. Ruud, T. Helgaker, J. Chem. Phys. 2004, 120, 5027.
46. H. Solheim, K. Ruud, S. Coriani, P. Norman, J. Phys. Chem. A 2008, 112, 9615.
47. U. Ekström, P. Norman, V. Carravetta, H. Ågren, Phys. Rev. Lett. 2006, 97, 143001.
48. U. Ekström, P. Norman, Phys. Rev. A 2006, 74, 042722.
49. G. Tu, Z. Rinkevicius, O. Vahtras, H.Ågren, U. Ekström, P. Norman, V. Carravetta, Phys. Rev. A 2007, 76, 022506.
50. A. Jiemchooroj, U. Ekström, P. Norman, J. Chem. Phys. 2007, 127, 165104.
51. A. Jiemchooroj, P. Norman, J. Chem. Phys. 2008, 128, 234304.
52. A. Jiemchooroj, P. Norman, B. Sernelius, J. Chem. Phys. 2006, 125, 124306.
53. O. Christiansen, J. Chem. Phys. 2005, 122, 194105.
54. O. Christiansen, J. Kongsted, M. J. Paterson, J. M. Luis, J. Chem. Phys. 2006, 125, 214309.
55. M. B. Hansen, O. Christiansen, C. Hättig, J. Chem. Phys. 2009, 131, 154101.
56. O. Christiansen, Phys. Chem. Chem. Phys. 2007, 9, 2942.
57. J. M. Bowman, T. Carrington, H.-D. Meyer, Mol. Phys. 2008, 106, 2145.
58. M. Born, R. Oppenheimer, Ann. der Phys. 1927, 84, 457.
59. P.-O. Åstrand, K. Ruud, D. Sundholm, Theor. Chem. Acc. 2000, 103, 365.
60. P.-O. Åstrand, K. Ruud, P. R. Taylor, J. Chem. Phys. 2000, 112, 2655.
61. E. B.Wilson, Jr., J. C. Decius, P. C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra, Dover, Mineola, NY, 1980.
62. D. M. Bishop, B. Kirtman, J. Chem. Phys. 1991, 95, 2646.
63. D. M. Bishop, Rev. Mod. Phys. 1990, 62, 343.
64. D. M. Bishop, Adv. Chem. Phys. 1998, 104, 1.
65. D. M. Bishop, P. Norman, in Handbook of Advanced Electronic and Photonic Materials, H. S. Nalwa, Ed., Academic, San Diego, 2000.
66. E. R. Cohen, T. Cvitaš, J. G. Frey, B. Holmström, K. Kuchitsu, R. Marquardt, I. Mills, F. Pavese, M. Quack, J. Stohner, H. L. Strauss, M. Takami, A. J. Thor, Quantities, Units and Symbols in Physical Chemistry, 3rd ed., IUPAC, RCS Publishing, Mineola, NY, 2007.
67. J. A. Schellman, Chem. Rev. 1975, 75, 323.
68. J. Michal, E. W. Thulstrup, Spectroscopy with Polarized Light, VCH Publishers, New York, 1986.
69. W. Moffitt, A. Moscowitz, J. Chem. Phys. 1959. 30, 648.
70. N. Berova, K. Nakanishi, R. W. Woody, Eds., Circular Dichroism: Principles and Applications, 2nd ed., Wiley, New York, 2000.
71. A. Koslowski, N. Sreerama, R. W. Woody, in Circular Dichroism: Principles and Applications, 2nd ed., N. Berova, K. Nakanishi, R.W. Woods, Eds., Wileys, New York, 2000, 55.
72. A. Moscowitz, in Optical Rotatory Dispersion, C. Djerassi, Ed., McGraw-Hill, New York, 1960, p. 151.
73. R.W.Woody, in Circular Dichroism and the Conformational Analysis of Biomolecules, G. D. Fasman, Ed., Plenum, New York, 1996, p. 26.
74. D. Keller, in Circular Dichroism and the Conformational Analysis of Biomolecules, G. D. Fasman, Ed., Plenum, New York, 1996, p. 413.
75. D. P. Craig, T. Thirunamachandran, Molecular Quantum Electrodynamics: An Introduction to Radiation Molecule Interaction, Dover, Mineola, NY, 1984.
76. W. Heitler, The Quantum Theory of Radiation, Dover, Mineola, NY, 1984.
77. I. E. Levine, Molecular Spectroscopy, Wiley, New York, 1975.
78. H. A. Kramers, Atti Cong. Intern. Fisica (Transactions of Volta Centenary Congress) Como 1927, 2, 545.
79. R. de L. Kronig, J. Opt. Soc. Am. 1926, 12, 547.
80. P. L. Polavarapu, J. Phys. Chem. A 2005, 109, 7013.
81. T. B. Pedersen, A. E. Hansen, Chem. Phys. Lett. 1995, 246, 1.
82. A. Rizzo, B. Jansík, T. B. Pedersen, H. Ågren, J. Chem. Phys. 2006, 125, 064113.
83. M. Göppert-Mayer, Ann. Phys. (Leipzig) 1931, 9, 273.
84. N. Bloembergen, Nonlinear Optics, 4th ed., World Scientific, Singapore, 1996.
85. Y. R. Shen, The Principles of Nonlinear Optics, Wiley Classic Library Ed., Wiley Interscience, Hoboken, NJ, 2003.
86. P. N. Butcher, D. Cotter, The Elements of Nonlinear Optics, Cambridge University Press, Cambridge, 1990.
87. F. H. M. Faisal, Theory of Multiphoton Processes, Plenum, New York and London, 1987.
88. P. Lambropoulos, J. H. Eberly, Eds., Multiphoton Processes, Wiley, New York, 1978.
89. W. M. McClain, Acc. Chem. Res. 1974, 7, 129.
90. F. Terenziani, C. Katan, E. Badaeva, S. Tretiak, M. Blanchard-Desce, Adv. Mater. 2008, 20, 4641.
91. G. S. He, L.-S. Tan, Q. Zheng, P. N. Prasad, Chem. Rev. 2008, 108, 1245.
92. I. Tinoco, Jr., J. Chem. Phys. 1975, 62, 1006.
93. E. A. Power, J. Chem. Phys. 1975, 63, 1348.
94. D. L. Andrews, Chem. Phys. 1976, 16, 419.
95. W. J. Meath, E. A. Power, J. Phys. B At. Mol. Phys. 1984, 17, 763.
96. W. J. Meath, E. A. Power, Mol. Phys. 1984, 51, 585.
97. W. J. Meath, E. A. Power, J. Phys. B At. Mol. Phys. 1987, 20, 1945.
98. W. J. Meath, E. A. Power, J. Mod. Opt. 1989, 36, 977.
99. G. Wagniére, J. Chem. Phys. 1982, 77, 2786.
100. G. H.Wagniere, Linear and Nonlinear Optical Properties of Molecules, Verlag Helvetica Chimica Acta, Basel, 1993.
101. E. A. Power, in New Frontiers in Quantum Electrodynamics and Quantum Optics, O. A. Barut, Ed., Plenum, New York, 1990, p. 253.
102. A. Gedanken, M. Tamir, Rev. Sci. Instrum. 1987, 58, 950.
103. R. Cameron, G. C. Tabisz, Mol. Phys. 1997, 90, 159.
104. W. Qu, G. C. Tabisz, J. Chem. Phys. 2006, 124, 184305.
105. R. Cameron, G. C. Tabisz, J. Chem. Phys. 2007, 126, 224507.
106. J. Szlucki, W. Strȩk, J. Chem. Phys. 1986, 85, 5547.
107. K. E. Gunde, F. S. Richardson, Chem. Phys. 1995, 194, 195.
108. F. Hache, H. Mesnil, M. C. Schanne-Klein, Phys. Rev. B 1999, 60, 6405.
109. H. Mesnil, F. Hache, Phys. Rev. Lett. 2000, 85, 4527.
110. H. Mesnil, M. C. Schanne-Klein, F. Hache, M. Alexandre, G. Lemercier, C. Andraud, Chem. Phys. Lett. 2001, 338, 269.
111. H. Mesnil, M. C. Schanne-Klein, F. Hache, Phys. Rev. A 2002, 66, 013802.
112. M. Alexandre, G. Lemercier, C. Andraud, H. Mesnil, M. C. Schanne-Klein, F. Hache, Synth. Metals 2002, 127, 135.
113. P. P. Markowicz, M. Samoc, J. Cerne, P. N. Prasad, A. Pucci, G. Ruggeri, Opt. Expr. 2004, 12, 5209.
114. L. De Boni, C. Toro, F. E. Hernández, Opt. Lett. 2008, 33, 2958.
115. B. Jansík, A. Rizzo, H. Ågren, Chem. Phys. Lett. 2005, 414, 461.
116. A. Baranowska, A. Rizzo, B. Jansík, S. Coriani, J. Chem. Phys. 2006, 125, 054107.
117. B. Jansík, A. Rizzo, H.Ågren, J. Phys. Chem. B 2007, 111, 446; Erratum, ibid, 2007, 111, 2409.
118. A. Rizzo, in AIP Conference Proceedings, Vol. 963, Computational Methods in Science and Engineering: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), G. Maroulis, T. E. Simos, Eds., American Institute of Physics, New York, 2007, p. 379.
119. B. Jansík, A. Rizzo, H. Ågren, B. Champagne, J. Chem. Theor. Comp. 2008, 4, 457.
120. A. Rizzo, N. Lin, K. Ruud, J. Chem. Phys. 2008, 128, 164312.
121. N. Lin, F. Santoro, A. Rizzo,Y. Luo, X. Zhao,V. Barone, J. Phys Chem.A2009, 113, 4198.
122. M. Guillaume, K. Ruud, A. Rizzo, S. Monti, Z. Lin, X. Xu, J. Phys. Chem. B 2010, 114, 6500.
123. C. Toro, L. De Boni, N. Lin, F. Santoro, A. Rizzo, F. E. Hernández, Chem. Eur. J. 2010, 16, 3504.
124. S. H. Lin, Y. Fujimura, H. J. Neusser, E. W. Schlag, Multiphoton Spectroscopy of Molecules, Academic, New York, 1984.
125. D.Wanapun, R. D.Wampler, N. J. Begue, G. J. Simpson, Chem. Phys. Lett. 2008, 455, 6.
126. C. Toro, L. De Boni, N. Lin, F. Santoro, A. Rizzo, F. E. Hernández, Chirality, 2010, 22, E202.
127. M. Faraday, Philos. Mag. 1846, 28, 294.
128. M. Faraday, Philos. Trans. Roy. Soc. 1846, 136, 1.
129. D. J. Caldwell, H. Eyring, The Theory of Optical Activity,Wiley Interscience, New York, 1971.
130. A. Rizzo, S. Coriani, Adv. Quant. Chem. 2005, 50, 143.
131. W. R. Mason, A Practical Guide to Magnetic Circular Dichroism Spectroscopy, Wiley, New York, 2007.
132. S. B. Piepho, P. N. Schatz, Group Theory in Spectroscopy: With Applications to Magnetic Circular Dichroism, Wiley, New York, 1983.
133. A. D. Buckingham, P. J. Stephens, Ann. Rev. Phys. Chem. 1966, 17, 399.
134. P. N. Schatz, A. J. McCaffery, Q. Rev. Chem. Soc. 1969, 23, 552.
135. P. J. Stephens, Ann. Rev. Phys. Chem. 1974, 25, 201.
136. P. J. Stephens, Adv. Chem. Phys. 1976, 35, 197.
137. P. J. Stephens, Chem. Phys. Lett. 1968, 2, 241.
138. P. J. Stephens, J. Chem. Phys. 1970, 52, 3489.
139. O. Vahtras, H.Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker, J. Olsen, J. Chem. Phys. 1992, 96, 2118.
140. DALTON, a molecular electronic structure program, Release 2.0 (2005), available: http:// www.kjemi.uio.no/software/dalton/dalton.html.
141. R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165.
142. TURBOMOLE V6.1 2009. A development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007, available: http://www.turbomole.com.
143. E. J. Baerends, et al. ADF2009.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
144. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler, J. Comp. Chem. 2001, 22, 931.
145. C. Fonseca Guerra, J. G. Snijders, G. te Velde, E. J. Baerends, Theor. Chem. Acc. 1998, 99, 391.
146. M. J. Frisch et al., Gaussian 03, Revision C.02, Gaussian, Wallingford, CT, 2004.
147. G. Karlström, R. Lindh, P.-AÅ. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, L. Seijo, Comput. Mater. Sci. 2003, 28, 222.
148. CADPAC: The Cambridge Analytic Derivatives Package Issue 6, Cambridge, 1995, A suite of quantum chemistry programs developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles,R.Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C.W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su, and D. J. Tozer.
149. J. Franck, Trans. Faraday Soc. 1926, 21, 536.
150. E. Condon, Phys. Rev. 1926, 28, 1182.
151. E. Condon, Phys. Rev. 1928, 32, 858.
152. G. Herzberg, E. Teller, Z. Phys. Chem. B Chem. E 1933, 21, 400.
153. T. Petrenko, F. Neese, J. Chem. Phys. 2007, 127, 164319.
154. S. Coriani, T. Kjærgaard, P. Jørgensen, K. Ruud, J. Huh, R. Berger, J. Chem. Theory Comp. 2010, 6, 1028.
155. M. Pecul, K. Ruud, Adv. Quant. Chem. 2005, 50, 185.
156. T. B. Pedersen, H. Koch, K. Ruud, J. Chem. Phys. 1999, 110, 2883.
157. K. L. Bak, A. E. Hansen, K. Ruud, T. Helgaker, J. Olsen, P. Jørgensen, Theor. Chim. Acta 1995, 90, 441.
158. T. B. Pedersen, H. Kock, C. Hättig, J. Chem. Phys. 1999, 110, 8318.
159. T. B. Pedersen, B. Fernandez, H. Kock, J. Chem. Phys. 2001, 114, 6983.
160. M. Pecul, K. Ruud, T. Helgaker, Chem. Phys. Lett. 2004, 388, 110.
161. Y. Yanai, D. P. Tew, N. C. Handy, Chem. Phys. Lett. 2004, 393, 51.
162. M. J. G. Peach, T. Helgaker, P. Salek, T.W. Keal, O. B. Lutnæs, D. J. Tozer, N. C. Handy, Phys. Chem. Chem. Phys. 2006, 8, 558.
163. M. J. Paterson, O. Christiansen, F. Pawlowski, P. Jørgensen, C. Hättig, T. Helgaker, P. Salek, J. Chem. Phys. 2006, 124, 054322.
164. D. Shcherbin, K. Ruud, Chem. Phys. 2008, 349, 234.
165. S. Miertuš, E. Scrocco, J. Tomasi, Chem. Phys. 1981, 55, 117.
166. R. Cammi, J. Tomasi, J. Comp. Chem. 1995, 16, 1449.
167. J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 2005, 105, 2999.
168. M. Pecul, D. Marchesan, K. Ruud, S. Coriani, J. Chem. Phys. 2005, 122, 024106.
169. J. Kongsted, A. E. Hansen, T. B. Pedersen, A. Osted, K. V. Mikkelsen, O. Christiansen, Chem. Phys. Lett. 2004, 391, 259.
170. J. Kongsted, T. B. Pedersen, A. Osted, A. E. Hansen, K. V. Mikkelsen, O. Christiansen, J. Phys. Chem. A 2004, 108, 3632.
171. S. Pipolo, R. Cammi, A. Rizzo, C. Cappelli, B. Mennucci, J. Tomasi, Int. J. Quant Chem. 2011, 111, 826.
172. T. Mori, Y. Inoue, S. Grimme, J. Org. Chem. 2006, 71, 9797.
173. S. Tartaglia, D. Padula, P. Scafato, L. Chiummiento, C. Rosini, J. Org. Chem. 2008, 73, 4865.
174. J. Neugebauer, E. J. Baerends, M. Noojien, J. Autschbach, J. Chem. Phys. 2005, 122, 234305.
175. M. Noojien, Int. J. Quant. Chem. 2006, 106, 2489.
176. M. Dierksen, S. Grimme, J. Chem. Phys. 2006, 124, 174301.
177. P. Makac, Y. Luo, H. Ågren, Chem. Phys. Lett. 2000, 330, 447.
178. P. Makac, Y. Luo, P. Norman, H. Ågren, J. Chem. Phys. 2000, 113, 7055.
179. N. Lin, X. Zhao, A. Rizzo, Y. Luo, J. Chem. Phys. 2007, 126, 244509.
180. N. Lin, Y. Luo, F. Santoro, X. Zhao, A. Rizzo, Chem. Phys. Lett. 2008, 464, 144.
181. N. Lin, F. Santoro, X. Zhao, A. Rizzo, V. Barone, J. Phys. Chem. A 2008, 112, 12401.
182. E. W. Thulstrup, Aspects of the Linear Magnetic Circular Dichroism of Planar Organic Molecules, Springer-Verlag, Berlin, 1980.
183. N. Kobayashi, K. Nakai, Chem. Commun. 2007, 4077.
184. A. Gorski, E. Vogel, J. L. Sessler, J. Waluk, J. Phys. Chem. A 2002, 106, 8139.
185. E. Solomon, E. Pavel, K. Loeb, C. Campochiaro, Coord. Chem. Rev. 1995, 144, 369.
186. M. Kirk, K. Peariso, Curr. Opin. Chem. Biol. 2003, 7, 220.
187. M. Cheeseman, C. Greenwood, T. J. Thomson, in Advances in Inorganic Chemistry, Vol. 36, A. G. Sykes, Ed., Academic, San Diego, 1991, p. 201.
188. L. L. Pearce, E. L. Bominaar, J. Peterson, Biochem. Biophys. Res. Commun. 2002, 297, 220.
189. S. Coriani, P. Jørgensen, A. Rizzo, K. Ruud, J. Olsen, Chem. Phys. Lett. 1999, 300, 61.
190. S. Coriani, C. Hättig, P. Jørgensen, T. Helgaker, J. Chem. Phys. 2000, 113, 3561.
191. Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Michl, J. Chem. Phys. 2005, 123, 164113.
192. T. Kjærgaard, B. Jansík, P. Jørgensen, S. Coriani, J. Michl, J. Phys. Chem. A 2007, 111, 11278.
193. H. Solheim, L. Frediani, K. Ruud, S. Coriani, Theor. Chem. Acc. 2008, 119, 231.
194. M. Seth, T. Ziegler, A. Banerjee, J. Autschbach, S. van Gisbergen, E. J. Baerends, J. Chem. Phys. 2004, 120, 10942.
195. M. Seth, T. Ziegler, J. Autschbach, J. Chem. Phys. 2005, 122, 094112.
196. G. A. Peralta, M. Seth, T. Ziegler, J. Chem. Theory Comput. 2007, 3, 434.
197. M. Seth, M. Krykunov, T. Ziegler, J. Autschbach, J. Chem. Phys. 2008, 128, 234102.
198. M. Seth, M. Krykunov, T. Ziegler, J. Autschbach, A. Banerjee, J. Chem. Phys. 2008, 128, 144105.
199. G. A. Peralta, M. Seth, T. Ziegler, Inorg. Chem. 2007, 46, 9111.
200. D. Ganyushin, F. Neese, J. Chem. Phys. 2008, 128, 114117.
201. M. Seth, T. Ziegler, Inorg. Chem. 2009, 48, 1793.
202. T. Kjærgaard, P. Jørgensen, A. J. Thorvaldsen, P. Salek, S. Coriani, J. Chem. Theory Comp. 2009, 5, 1997.
203. D. W. Miles, H. Eyring, Proc. Natl. Acad. Sci. U.S.A. 1973, 70, 3754.
204. A. R. Meier, G. H. Wagniere, Chem. Phys. 1987, 113, 287.
205. D. J. Shieh, S. H. Lin, H. Eyring, J. Phys. Chem. 1972, 76, 1844.
206. E. Goldstein, S. Vijaya, G. A. Segal, J. Am. Chem. Soc. 1980, 102, 6198.
207. G. Marconi, Chem. Phys. Lett. 1988, 146, 259.
208. J. Michl, Tetrahedron 1974, 30, 4215.
209. J. Fleischhauer, J. Michl, J. Phys. Chem. A 2000, 104, 7776.
210. L. Seamans, J. Linderberg, Mol. Phys. 1972, 24, 1393.
211. E. K. U. Gross, J. F. Dobson, M. Petersilka, in Topics in Current Chemistry,Vol. 181, R. F. Nalewajski, Ed., Springer, New York, 1996, p. 81.
212. R. van Leeuwen, Int. J. Mod. Phys. B 2001, 15, 1969.
213. W. Koch, M. C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd ed., Wiley-VCH, Weinheim, Germany, 2001.
214. P. Salek, S. Høst, L. Thøgersen, P. Jørgensen, P. Manninen, J. Olsen, B. Jansík, S. Reine, F. Pawlowski, E. Tellgren, T. Helgaker, S. Coriani, J. Chem. Phys. 2007, 126, 114110.
215. M. Seth, T. Ziegler, J. Chem. Phys. 2007, 127, 134108.
216. Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Downing, J. Michl, Chem. Phys. Lett. 2002, 355, 219.
217. J. O. Jensen, G. F. Adams, C. Chabalowski, Chem. Phys. Lett. 1990, 172, 379.
218. H. Bolvin, Inorg. Chem. 2007, 46, 417.
219. M. Seth, T. Ziegler, J. Chem. Phys. 2006, 124, 144105.
220. P. Cronstrand, Y. Luo, H. Ågren, Chem. Phys. Lett. 2002, 352, 262; Erratum ibid. 2002, 363, 198.
221. P. Cronstrand, Y. Luo, H. Ågren, Adv. Quant. Chem. 2005, 50, 1.
222. R. Moccia, A. Rizzo, Mol. Phys. 1984, 51, 1095.
223. R. Moccia, A. Rizzo, J. Phys. B At. Mol. Phys. 1985, 18, 3319.
224. I. Cacelli, V. Carravetta, R. Moccia, A. Rizzo, Mol. Phys. 1986, 59, 403.
225. I. Cacelli, V. Carravetta, R. Moccia, A. Rizzo, Chem. Phys. 1986, 109, 227.
226. D. L. Yeager, M. A. C. Nascimento, V. McKoy, Phys. Rev. A 1975, 11, 1168.
227. D. Lynch, M. F. Herman, D. L. Yeager, Chem. Phys. 1982, 64, 69.
228. B. Jansík, P. Salek, D. Jonsson, O. Vahtras, H.Ågren, J. Chem. Phys. 2005, 122, 054107.
229. P. Salek,O.Vahtras, J.Guo,Y.Luo, T.Helgaker,H.Ågren, Chem.Phys. Lett. 2003, 374, 446.
230. C. B. Nielsen, S. Rettrup, S. P. A. Sauer, J. Chem. Phys. 2006, 124, 114108.
231. Y.-H. Sun, K. Zhao, C.-K.Wang, Y. Luo, Y. Ren, X.-T. Tao, M.-H. Jiang, J. Mol. Struct. THEOCHEM 2004, 682, 185.
232. J.-X. Yang, C.-X.Wang, L. Li, N. Lin, X.-T. Tao, Y.-P. Tian, X. Zhao, M.-H. Jiang, Chem. Phys. 2009, 358, 39.
233. Y.-Z. Songa, D.-M. Lib, X.-N. Songa, X.-M. Huanga, C.-K. Wang, J. Mol. Struct. THEOCHEM 2006, 772, 75.
234. L. Frediani, Z. Rinkevicius, H. Ågren, J. Chem. Phys. 2005, 122, 244104.
235. K. Zhao, L. Ferrighi, L. Frediani, C.-K.Wang, Y. Luo, J. Chem. Phys. 2007, 126, 204509.
236. F. Terenziani, A. Painelli, Phys. Rev. B 2003, 68, 165405.
237. F. Terenziani, V. Parthasarathy, A. Pla-Quintana, T. Maishal, A.-M. Caminade, J.-P. Majorai, M. Blanchard-Desce, Angew. Chem. 2009, 121, 8847.
238. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
239. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
240. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
241. E. Cances, B. Mennucci, J. Tomasi, J. Chem. Phys. 1997, 107, 3032.
242. B. Mennucci, E. Cances, J. Tomasi, J. Phys. Chem. B 1997, 101, 10506.
243. C. Hättig, O. Christiansen, P. Jørgensen, J. Chem. Phys. 1998, 108, 8355.
244. C. L. Thomsen, D. Madsen, S. R. Keiding, J. Thøgersen, O. Christiansen, J. Chem. Phys. 1999, 110, 3453.
245. M. J. Paterson, J. Kongsted, O. Christiansen, K. V. Mikkelsen, C. B. Nielsen, J. Chem. Phys. 2006, 125, 184501.
246. J. Henriksson, P. Norman, H. J. Aa. Jensen, J. Chem. Phys. 2005, 122, 114106.
247. N. Lin, L. Ferrighi, X. Zhao, K. Ruud, A. Rizzo,Y. Luo, J. Phys. Chem. B 2008, 112, 4703.
248. T. H. Dunning, Jr., J. Chem. Phys. 1989, 90, 1007.
249. G. Placzek, Handbuch der Radiologie 1934, 6, 205.
250. P. J. Stephens, J. Phys. Chem. 1985, 89, 748.
251. W. H. Flygare, Chem. Rev. 1974, 74, 653.
252. J. Gauss, K. Ruud, T. Helgaker, J. Chem. Phys. 1996, 105, 2804.
253. K. L. Bak, P. Jørgensen, T. Helgaker, K. Ruud, H. J. Aa. Jensen, J. Chem. Phys. 1993, 98, 8873.
254. K. L. Bak, P. Jørgensen, T. Helgaker, K. Ruud, Faraday Discuss. 1994, 99, 121.
255. R. D. Amos, N. C. Handy, K. J. Jalkanen, P. J. Stephens, Chem. Phys. Lett. 1987, 133, 21.
256. Aa. E. Hansen, P. J. Stephens, T. D. Bouman, J. Phys. Chem. 1991, 95, 4255.
257. K. J. Jalkanen, P. J. Stephens, P. Lazzeretti, R. Zanasi, J. Chem. Phys. 1989, 90, 3204.
258. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens, Chem. Phys. Lett. 1996, 252, 211.
259. V. P. Nicu, J. Neugebauer, S. K.Wolff, E. J. Baerends, Theor. Chem. Acc. 2008, 119, 245.
260. L. A. Nafie, T. B. Freedman, Enantiomer 1998, 3, 283.
261. P. J. Stephens, F. J. Devlin, J. J. Pan, Chirality 2008, 20, 643.
262. F. J. Devlin, P. J. Stephens, J. R. Cheeseman, M. J. Frisch, J. Am. Chem. Soc. 1996, 118, 6327.
263. F. J. Devlin, P. J. Stephens, J. R. Cheeseman, M. J. Frisch, J. Phys. Chem. 1997, 101, 6322.
264. A. Aamouche, F. J. Devlin, P. J. Stephens, J. Chem. Soc. Chem. Commun. 1999, 361.
265. F. J. Devlin, P. J. Stephens, P. Besse, Tetrahedron Asymm. 2005, 16, 1557.
266. C. Cappelli, S. Corni, B. Mennucci, R. Cammi, J. Tomasi, J. Phys. Chem. A 2002, 106, 12331.
267. D. Marchesan, S. Coriani, C. Forzato, P. Nitti, G. Pitacco, K. Ruud, J. Phys. Chem.A2005, 109, 1449.
268. C. Cappelli, B. Mennucci, J. Phys. Chem. B 2008, 112, 3441.
269. W.-G. Han, K. J. Jalkanen, M. Elstner, S. Suhai, J. Phys. Chem. B 1998, 102, 2587.
270. E. Tajkhorshid, K. J. Jalkanen, S. Suhai, J. Phys. Chem. B 1998, 102, 5899.
271. K. Ruud, A. J. Thorvaldsen, Chirality 2009, 21, S54.
272. V. Liégeois, K. Ruud, B. Champagne, J. Chem. Phys. 2007, 127, 244103.
273. A. J. Thorvaldsen, B. Gao, K. Ruud, M. Fedorovsky, G. Zuber, W. Hug, unpublished.
274. R. Bast, A. J. Thorvaldsen, M. Ringholm, K. Ruud, Chem. Phys. 2009, 356, 177.
275. G. Zuber, W. Hug, J. Phys. Chem. A 2004, 108, 2108.
276. M. Reiher, V. Liégeois, K. Ruud, J. Phys. Chem. A 2005, 109, 7567.
277. P. Bouř, J. Sopková, L. Bednárová, P. Maloň , T. A. Keiderling, J. Comp. Chem. 1997, 18, 646.
278. M. Fedorovsky, Raman optical activity: From analyzing to synthesizing vibrational spectra, thesis, Universität Fribourg, 2008.
279. J. Kapitán, F. Zhu, L. Hecht, J. Gardiner,D. Seebach, L. D. Barron, Angew. Chem. Int. Ed. 2008, 47, 6392.
280. J. Kapitán, V. Baumruk, P. Bouř, J. Am. Chem. Soc. 2006, 128, 2438.
281. V. Andrushchenko, H. Wieser, P. Bouř, J. Phys. Chem. A 2007, 111, 9714.
282. E. Cancés, B. Mennucci, J. Math. Chem. 1998, 23, 309.
283. R. Cammi, L. Frediani, B. Mennucci, J. Tomasi, K. Ruud, K.V. Mikkelsen, J. Chem. Phys. 2002, 117, 13.
284. A. Klamt, G. Schüürmann, J. Chem. Soc. Perkin Trans. 2 1993, 5, 799.
285. M. Pecul, E. Lamparska, C. Cappelli, L. Frediani, K. Ruud, J. Phys. Chem. A 2006, 110, 2807.
286. M. Pecul, C. Deillon, A. J. Thorvaldsen, K. Ruud, J. Raman Spectrosc., 2010, 41, 1200.
287. M. Knapp-Mohammady, K. J. Jalkanen, F. Nardi, R. C. Wade, S. Suhai, Chem. Phys. 1999, 240, 63.
288. K. J. Jalkanen, V. W. Jürgensen, A. Claussen, A. Rahim, G. M. Jensen, R. C. Wade, F. Nardi, C. Jung, I. M. Degtyarenko, R. M. Nieminen, F. Herrmann, M. Knapp-Mohammady, T. A. Niehaus, K. Frimand, S. Suhai, Int. J. Quant. Chem. 2006, 106, 1160.
289. E. Deplazes,W. van Bronswijk, F. Zhu, L. D. Barron, S. Ma, L. A. Nafie, K. J. Jalkanen, Theor. Chem. Acc. 2009, 119, 155.
290. S. Mukamel, Principles of Nonlinear Optical Spectroscopy, Oxford University Press, New York, 1995.
291. P. Norman, K. Ruud, in Non-Linear Optical Properties of Matter: From Molecules to Condensed Phases, Challenges and Advances in Computational Chemistry and Physics, Vol. 1, M. G. Papadopoulos; A. J. Sadlej and J. Leszczynski, Eds., Kluwer, Dordrecht, 2006, p. 1.
292. A. J. Thorvaldsen, L. Ferrighi, K. Ruud, H. Ågren, S. Coriani, P. Jøgensen, Phys. Chem. Chem. Phys. 2009, 11, 2293.
293. A. Mohammed, H.Ågren, A. J. Thorvaldsen, K. Ruud, Chem. Phys. Lett. 2010, 485, 320.
294. L. Jensen, J. Autschbach, G. C. Schatz J. Chem. Phys. 2005, 122, 224115.
295. T. D. Crawford, Theor. Chem. Acc. 2006, 115, 227.
296. T. D. Crawford, M. C. Tam, M. L. Abrams, J. Phys. Chem. A 2007, 111, 12057.
297. S. Coriani, A. J. Thorvaldsen, K. Kristensen, P. Jørgensen, Phys. Chem. Chem. Phys., 2011, 13, 4224.