Complex polarization propagator calculations of magnetic circular dichroism spectra

Journal of Chemical Physics

Volumn 128, Issue 9, 2008, Pages

  Solheim, Harald ^a   Ruud, Kenneth ^a   Coriani, Sonia ^b,c   Norman, Patrick ^d  

^a UNIVERSITY OF TROMSØ   (Norway)

^b UNIVERSITY OF TRIESTE   (Italy)

^c UNIVERSITY OF OSLO   (Norway)

^d LINKÖPING UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CIRCULAR DICHROISM SPECTROSCOPY; CIRCULAR POLARIZATION; ELECTRIC DIPOLE MOMENTS; EXCITED STATES; LIGHT ABSORPTION; MAGNETIC FIELD EFFECTS;

BENZOQUINONE; COMPLEX POLARIZATION PROPAGATORS; RESPONSE FUNCTIONS;

MOLECULAR DYNAMICS;

EID: 40549122350     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2834924     Document Type: Article

References (44)

1. S. Coriani, P. Jørgensen, A. Rizzo, K. Ruud, and J. Olsen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)01315-3 300, 61 (1999).
2. S. Coriani, C. Hättig, P. Jørgensen, and T. Helgaker, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1287833 113, 3561 (2000).
3. T. Kjrgaard, B. Jansík, P. Jørgensen, S. Coriani, and J. Michl, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp071726l 111, 11278 (2007).
4. M. Seth, T. Ziegler, A. Banerjee, J. Autschbach, S. van Gisbergen, and E. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1747828 120, 10942 (2004).
5. M. Seth, T. Ziegler, and J. Autschbach, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1856453 122, 094112 (2005).
6. Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, and J. Michl, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2080027 123, 164113 (2005).
7. M. Seth, J. Autschbach, and T. Ziegler, J. Chem. Theory Comput. JCTCCE 1549-9618 10.1021/ct600283t 3, 434 (2007).
8. H. Solheim, L. Frediani, K. Ruud, and S. Coriani, Theor. Chim. Acta TCHAAM 0040-5744 118, 231 (2008).
9. R. W. Mason, Magnetic Circular Dichroism Spectroscopy (Wiley, New Jersey, 2007).
10. A. D. Buckingham and P. J. Stephens, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.pc.17.100166.002151 17, 399 (1966).
11. P. N. Schatz and A. J. McCaffery, Q. Rev., Chem. Soc. QUREA7 0009-2681 10.1039/qr9692300552 23, 552 (1969).
12. S. B. Piepho and P. N. Schatz, Group Theory in Spectroscopy: With Applications to Magnetic Circular Dichroism (Wiley, New York, 1983).
13. P. J. Stephens, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.pc.25.100174.001221 25, 201 (1974).
14. P. J. Stephens, Adv. Chem. Phys. ADCPAA 0065-2385 10.1002/9780470142547. ch4 35, 197 (1976).
15. J. Michl, Tetrahedron TETRAB 0040-4020 10.1016/S0040-4020(01)99999-5 40, 3845 (1984).
16. J. Michl and E. W. Thulstrup, Spectroscopy with Polarized Light (VCH, New York, 1986).
17. L. D. Barron, Molecular Light Scattering and Optical Activity, 2nd ed. (Cambridge University Press, Cambridge, 2004).
18. F. London, J. Phys. Radium JPRAAJ 0368-3842 10.1051/jphysrad: 01937008010039700 8, 397 (1937).
19. P. Norman, D. Bishop, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1415081 115, 10323 (2001).
20. P. Norman, D. Bishop, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2107627 123, 194103 (2005).
21. P. Norman, K. Ruud, and T. Helgaker, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1647515 120, 5027 (2004).
22. A. Jiemchooroj and P. Norman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2716660 126, 134102 (2007).
23. A. Jiemchooroj, U. Ekström, and P. Norman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2800024 127, 165104 (2007).
24. U. Ekström and P. Norman, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.74.042722 74, 042722 (2006).
25. U. Ekström, P. Norman, V. Carravetta, and H. Ågren, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.143001 97, 143001 (2006).
26. P. Norman, A. Jiemchooroj, and B. E. Sernelius, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1568082 118, 9167 (2003).
27. A. Jiemchooroj, P. Norman, and B. E. Sernelius, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2348882 125, 124306 (2006).
28. J. Olsen and P. Jørgensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448223 82, 3235 (1985).
29. J. Autschbach, L. Jensen, G. C. Schatz, Y. C. E. Tse, and M. Krykunov, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp054847z 110, 2461 (2006).
30. P. L. Polavarapu, J. He, J. Crassous, and K. Ruud, ChemPhysChem CPCHFT 1439-4235 10.1002/cphc.200500171 6, 2535 (2005).
31. P. Jørgensen, H. J. Aa. Jensen, and J. Olsen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.454885 89, 3654 (1988).
32. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
33. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100096a001 98, 11623 (1994).
34. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011 393, 51 (2004).
35. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464304 98, 1372 (1993).
36. T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
37. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466439 100, 2975 (1994).
38. L. Seamans and A. Moscowitz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1677328 56, 1099 (1972).
39. D. J. Cadwell and H. Eyring, The Theory of Optical Activity (Wiley-Interscience, New York, 1971).
40. DALTON, an ab initio electronic structure program, Release 2.0. See http://www.kjemi.uio.no/software/dalton/dalton.html (2005).
41. A. R. Meier and G. H. Wagnìre, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(87)80156-8 113, 287 (1987).
42. A. Gedanken and O. Schnepp, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(76)87104-2 12, 341 (1976).
43. E. Goldstein, S. Vijaya, and G. A. Segal, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00540a004 102, 6198 (1980).
44. M. Krykonov, M. Seth, T. Ziegler, and J. Autschbauch, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2806990 127, 244102 (2007)