Export to BibTeX Export to EndNoteEffective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (35 views)
Santoro F, Lami A, Improta R, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2008 Jun 14; 128(22): 17-17.
Abstract
The authors extend their recent method for the computation of vibrationally resolved optical spectra of large molecules, including both the Duschinsky rotation and the effect of finite temperature in the framework of the Franck-Condon (FC) approximation, to deal with the more general case of the Herzberg-Teller (HT) model, where also the linear dependence of the transition dipole moment on the nuclear coordinates is taken into account. This generalization allows us to investigate weak and vibronically allowed transitions by far extending the range of application of the method. The calculation of the spectra of sizable molecules is computationally demanding because of the huge number of final vibrational states that must be taken into account, and the inclusion of HT terms further increases the computational burden. The method presented here automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a modest computational requirement. The effectiveness of the method is illustrated by computing the HT absorption and fluorescence Qx spectra of free-base porphyrin both at T=0 K and at room temperature, performing for the first time an exact treatment of vibrations in harmonic approximation. Qx spectra are compared to experiments and FC/HT interferences are analyzed in detail. © 2008 American Institute of Physics.
Affiliations ▼
*** IBB - CNR Affiliation
Istituto per i Processi Chimico-Fisici-CNR, Area della Ricerca del CNR Via Moruzzi 1, I-56124 Pisa, Italy
Dipartimento di Chimica, INSTM-Village, Universit̀ Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, I-80134 Napoli, Italy |
Details ▼
Impact factor: 3.122, 5-year impact factor: 3.142
Paper type: Abstract, Conference,
Keywords: Absorption, Calculations, Computational Methods, Dipole Moment, Molecular Structure, Numerical Methods, Photoacoustic Effect, Computational Burden, Finite Temperatures, Franck-Condon, General (co), Herzberg Teller Effect, Large Molecules, Linear Dependences, Nuclear Coordinates, Optical Spectrum, Sizable Molecules, Spectra (co), Transition-Dipole Moments, Vibrational States, Vibrationally Resolved, Method Of Moments, Porphyrin, Algorithm, Article, Chemistry, Computer Simulation, Spectrofluorometry, Spectrometry, Fluorescence,
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-45449093077&partnerID=40&md5=f8019c35a6f1b9737cfea309ee6046f2 |
References ▼
Wang, C.H., Fleming, G.R., (1985) Spectroscopy of Condensed Media, Chemical Applications of Ultrafast Spectroscopy, , (Academic, New York)
, (Oxford University, New York, 1986
Barone, V., Polimeno, A., (2007) Chem. Soc. Rev., 36, p. 1724
Andersson, K., Malmqvist, P.A., Roos, B.O., Noojen, M., Bartlett, R.J., (1992) J. Chem. Phys., 96, p. 1218. , 0021-9606 10.1063/1.462209, ()
, J. Chem. Phys. 106, 6441 (1997)
Koch, W., Holthausen, M.C., (2001) A Chemist's Guide to Density Functional Theory, , 2nd ed. (Wiley-VCH, Weinheim)
Marques, M.A.L., Gross, E.K.U., (2004) Annu. Rev. Phys. Chem., 55, p. 427
Yawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., Kamiya, M., Sekino, H., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425. , 0021-9606 10.1063/1.1688752, ()
, J. Chem. Phys. 122, 234111 (2005)
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev. (Washington, D.C.), 105, p. 2999
Improta, R., Barone, V., Rega, N., Cossi, M., Barone, V., Rega, N., Cossi, M., Barone, V., (2004) Chem. Rev. (Washington, D.C.), 104, p. 1231. , 0009-2665 10.1021/cr960085f, ()
, J. Am. Chem. Soc. 0002-7863 10.1021/ja971838y 119, 12962 (1997)
Köppel, H., Domcke, W., Cederbaum, L.S., (1984) Conical Intersections, Electronic Structure, Dynamics Spectroscopy, 57, p. 59. , Adv. Chem. Phys., ()
for an extensive exposition of the role of conical intersections in spectroscopy and dynamics see the book, edited by W. Domcke, D. R. Yarkony, and H. Koppel (World Scientific, Singapore, 2004)
Lami, A., Petrongolo, C., Santoro, F., (2004) Conical Intersections, Electronic Structure, Dynamics and Spectroscopy, , in, edited by W. Domcke, D. R. Yarkony, and H. Koppel (World Scientific, Singapore)
Meyer, H.-D., Manthe, U., Cederbaum, L.S., (1990) Chem. Phys. Lett., 171, p. 97
Beck, H., Jäckle, A.A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Raab, A., Worth, G., Meyer, H.-D., Cederbaum, L.S., (1999) J. Chem. Phys., 110, p. 936
Dierksen, M., Grimme, S., (2004) J. Chem. Phys., 120, p. 3544
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., Santoro, F., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 084509. , 0021-9606 10.1063/1.2437197, ()
, J. Chem. Phys. 126, 169903 (2007)
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102
Jankowiak, H.-C., Stuber, J.L., Berger, R., (2007) J. Chem. Phys., 127, p. 234101
Lee, E.P.F., Mok, D.K.W., Chau, F.-T., (2004) J. Chem. Phys., 121, p. 2962
Rodriguez-Garcia, V., Yagi, K., Hirao, K., Iwata, S., Hirata, S., (2006) J. Chem. Phys., 125, p. 014109
Luis, J.M., Bishop, D.M., Kirtman, B., Luis, J.M., Kirtman, B., Christiansen, O., Luis, J.M., Kirtman, B., (2004) J. Chem. Phys., 120, p. 813. , 0021-9606 10.1063/1.1630566, ()
, J. Chem. Phys. 0021-9606 10.1063/1.2360944 125, 154114 (2006)
Borrelli, R., Peluso, A., Borrelli, R., Peluso, A., (2006) J. Chem. Phys., 125, p. 194308. , 0021-9606 10.1063/1.2388269, ()
, J. Chem. Phys. 128, 044303 (2008)
MacAk, P., Luo, Y., Norman, P., Ågren, H., (2000) Chem. Phys. Lett., 330, p. 447
Warshel, A., Karplus, M., (1972) Chem. Phys. Lett., 17, p. 7
Kupka, H., Cribb, P.H., (1986) J. Chem. Phys., 85, p. 1303
Peluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem., 63, p. 233
Weber, J., Hohlneicher, G., (2003) Mol. Phys., 101, p. 2125
Berger, R., Klessinger, M., (1997) J. Comput. Chem., 18, p. 1312
Berger, R., Fischer, C., Klessinger, M., (1998) J. Phys. Chem. A, 102, p. 7157
Gruner, D., Brumer, P., (1987) Chem. Phys. Lett., 138, p. 310
Toniolo, A., Persico, M., (2001) J. Comput. Chem., 22, p. 968
Liang, J., Li, H., (2005) Mol. Phys., 24, p. 3337
Hazra, A., Nooijen, M., (2003) Int. J. Quantum Chem., 95, p. 643
Cederbaum, L.S., Domcke, W., Cederbaum, L.S., Domcke, W., Domcke, W., Cederbaum, L.S., Köppel, H., Von Niessen, W., (1976) J. Chem. Phys., 64, p. 603. , 0021-9606 10.1063/1.432250, ()
, Adv. Chem. Phys. 0065-2385 10.1002/9780470142554.ch4 36, 205 (1977)
, Mol. Phys. 34, 1759 (1977)
Duschinsky, F., (1937) Acta Physicochim. URSS, 7, p. 551
Furche, F., Ahlrichs, R., (2002) J. Chem. Phys., 117, p. 7433
Caillie, C.V., Amos, R.D., Caillie, C.V., Amos, R.D., (1999) Chem. Phys. Lett., 308, p. 249. , 0009-2614 10.1016/S0009-2614(99)00646-6, ()
, Chem. Phys. Lett. 317, 159 (2000)
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Sharp, T.E., Rosenstock, H.M., (1964) J. Chem. Phys., 41, p. 3453
Doktorov, E.V., Malkin, I.A., Man'Ko, V.I., (1977) J. Mol. Spectrosc., 64, p. 302
Tannor, D.J., Heller, E.J., (1982) J. Chem. Phys., 77, p. 202
Petronko, T., Neese, F., (2007) J. Chem. Phys., 127, p. 164319
Herzberg, G., Teller, E., (1933) Z. Phys. Chem. Abt. B, 21, p. 410
Orlandi, G., Siebrand, V., Lin, S.H., Eyring, H., (1973) J. Chem. Phys., 58, p. 4513. , 0021-9606 10.1063/1.1679014, ()
, Proc. Natl. Acad. Sci. U.S.A. 71, 3802 (1974)
Small, G.J., (1971) J. Chem. Phys., 54, p. 3300
Nooijen, M., (2006) Int. J. Quantum Chem., 106, p. 2489
Gouterman, M., (1961) J. Mol. Spectrosc., 6, p. 138
Minaev, B., Wang, Y.-H., Wang, G.-K., Luo, Y., Ågren, H., (2006) Spectrochim. Acta, Part A, 65, p. 308
Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2007), GDV, Version F.02, Gaussian Inc.http:\\village.unina.it, To obtain the Fortran 77 code FCCLASSES, seeAdamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Hohlnicher, G., Wolf, J., Geigle, K.G., Wolf, J., Hohlnicher, G., Geigle, K.G., Hohlnicher, G., (1995) Ber. Bunsenges. Phys. Chem., 99, p. 366. , 0005-9021, ()
, J. Photochem. Photobiol., A 1010-6030 10.1016/S1010-6030(96)04607-2 105, 183 (1997)
Craig, D.P., Small, G.J., (1969) J. Chem. Phys., 50, p. 3827
Gradyushko, A.T., Solovev, K.N., Starukhin, A.S., Gradyushko, A.T., Solovev, K.N., Starukhin, A.S., Shulga, A.M., (1976) Opt. Spectrosc., 40, p. 267. , 0030-400X, ()
, Opt. Spectrosc. 43, 37 (1977)
Radziszewsky, J.G., Waluk, J., Nepraš, M., Michl, J., (1991) J. Phys. Chem., 95, p. 1963
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 074504
Domcke, W., Stock, G., (1997) Adv. Chem. Phys., 100, p. 1
Wang, C. H., Fleming, G. R., (1985) Spectroscopy of Condensed Media, Chemical Applications of Ultrafast Spectroscopy, , (Academic, New York)
Marques, M. A. L., Gross, E. K. U., (2004) Annu. Rev. Phys. Chem., 55, p. 427
K ppel, H., Domcke, W., Cederbaum, L. S., (1984) Conical Intersections, Electronic Structure, Dynamics Spectroscopy, 57, p. 59. , Adv. Chem. Phys., ()
Meyer, H. -D., Manthe, U., Cederbaum, L. S., (1990) Chem. Phys. Lett., 171, p. 97
Beck, H., J ckle, A. A., Worth, G. A., Meyer, H. -D., (2000) Phys. Rep., 324, p. 1
Jankowiak, H. -C., Stuber, J. L., Berger, R., (2007) J. Chem. Phys., 127, p. 234101
Lee, E. P. F., Mok, D. K. W., Chau, F. -T., (2004) J. Chem. Phys., 121, p. 2962
Luis, J. M., Bishop, D. M., Kirtman, B., Luis, J. M., Kirtman, B., Christiansen, O., Luis, J. M., Kirtman, B., (2004) J. Chem. Phys., 120, p. 813. , 0021-9606 10. 1063/1. 1630566, ()
Cederbaum, L. S., Domcke, W., Cederbaum, L. S., Domcke, W., Domcke, W., Cederbaum, L. S., K ppel, H., Von Niessen, W., (1976) J. Chem. Phys., 64, p. 603. , 0021-9606 10. 1063/1. 432250, ()
Caillie, C. V., Amos, R. D., Caillie, C. V., Amos, R. D., (1999) Chem. Phys. Lett., 308, p. 249. , 0009-2614 10. 1016/S0009-2614 (99) 00646-6, ()
Sharp, T. E., Rosenstock, H. M., (1964) J. Chem. Phys., 41, p. 3453
Doktorov, E. V., Malkin, I. A., Man'Ko, V. I., (1977) J. Mol. Spectrosc., 64, p. 302
Tannor, D. J., Heller, E. J., (1982) J. Chem. Phys., 77, p. 202
Small, G. J., (1971) J. Chem. Phys., 54, p. 3300
Frisch, M. J., Trucks, G. W., Schlegel, H. B., (2007), GDV, Version F. 02, Gaussian Inc. http: \\village. unina. it, To obtain the Fortran 77 code FCCLASSES, seeAdamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Craig, D. P., Small, G. J., (1969) J. Chem. Phys., 50, p. 3827
Gradyushko, A. T., Solovev, K. N., Starukhin, A. S., Gradyushko, A. T., Solovev, K. N., Starukhin, A. S., Shulga, A. M., (1976) Opt. Spectrosc., 40, p. 267. , 0030-400X, ()
Radziszewsky, J. G., Waluk, J., Nepra, M., Michl, J., (1991) J. Phys. Chem., 95, p. 1963
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2 Records ( 2 excluding Abstracts and Conferences). Total impact factor: 4.286 ( 4.286 excluding Abstracts and Conferences). Total 5-year impact factor: 6.156 ( 6.156 excluding Abstracts and Conferences).
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