Computational Strategies for Spectroscopy - download pdf or read online

By Barone V. (ed.)

ISBN-10: 0470470178

ISBN-13: 9780470470176

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Edit. 2007, 46, 405. 19. D. Jacquemin, E. A. Perpete, I. Ciofini, C. Adamo, Acc. Chem. Res. 2009, 42, 326. 20. T. Gustavsson, A. Banyasz, E. Lazzarotto, D. Markovitsi, G. Scalmani, M. J. Frisch, V. Barone, R. Improta, J. Am. Chem. Soc. 2006, 128, 607. 21. J. F. Briere, M. Cote, J. Phys. Chem. B 2004, 108, 3123. 22. O. Lopez-Acevedo, J. Rintala, S. Virtanen, C. Femoni, C. Tiozzo, H. Grnbeck, M. Pettersson, H. Hkkinen, J. Am. Chem. Soc. 2009, 131, 12573. 23. S. Grimme, J. Antony, T. Schwabe, C. M€uck-Lichtenfeld.

However, thanks to very recent methodological and computational advances [especially in the methods rooted in the time-dependent density functional theory 1 Configuration interaction singles (CISs); complete active-space self-consistent field (CASSCF) and its second-order perturbation counterpart (CASPT2); symmetry-adapted cluster configuration interaction (SAC-CI); double coupled cluster (CC2). 42 UV–VISIBLE ABSORPTION AND EMISSION ENERGIES IN CONDENSED PHASE (TD-DFT)][17, 18] it is nowadays possible to compute remarkably accurate absorption and emission spectra of sizable molecules in solution.

Brown, Q. G. Zhang, M. Dantus, J. Chem. Phys. 1999, 110, 5772. 45. R. F. Begley, A. B. Harvey, R. L. Byer, Appl. Phys. Lett. 1974, 25, 387. 46. W. P. de Boeij, M. S. Pshenichnikov, D. A. Wiersma, Annu. Rev. Phys. Chem. 1998, 49, 99. 47. A. H. Zewail, J. Phys. Chem. A 2000, 104, 5660. 48. T. S. Rose, M. J. Rosker, A. H. Zewail, J. Chem. Phys. 1988, 88, 6672. 49. Y. R. Shen, The Principles of Nonlinear Optics, Wiley, New York, 1984. 50. S. Mukamel, Y. Tanimura, P. Hamm, Acc. Chem. Res. 2009, 42, 1207.

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Computational Strategies for Spectroscopy by Barone V. (ed.)

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