Ab initio calculation of UV-Vis absorption spectra of a single chlorophyll a molecule: Comparison study between RHF/CIS, TDDFT, and semi-empirical methods

ITB Journal of Science

Volumn 44 A, Issue 2, 2012, Pages 93-112

  Suendo, Veinardi ^a,b   Viridi, Sparisoma ^a,b  

^a BANDUNG INSTITUTE OF TECHNOLOGY   (Indonesia)

^b National Center for Nanotechnology   (Indonesia)

Author keywords

Chlorophyll a; CIS; CNDO S; Electronic transition; TDDFT; UV Vis absorption spectra; ZINDO

Indexed keywords

EID: 84872588428     PISSN: 19783043     EISSN: None     Source Type: Journal    
DOI: 10.5614/itbj.sci.2012.44.2.1     Document Type: Article

References (33)

1. Barazzouk, S. & Hotchandani, S., Enhanced Charge Separation in Chlorophyll A Solar Cell by Gold Nanoparticle, J. Appl. Phys., 96, pp. 7744-7746, 2004.
2. Shimatani, K., Tajima, H., Komino, T., Ikeda, S., Matsuda, M., Ando, Y. & Akiyama, H., The Electroluminescence Spectrum of Chlorophyll a, Chem. Lett., 34, pp. 948-949, 2005.
3. Linnanto, J. & Korppi-Tommola, J., Spectroscopic Properties of Mg-Chlorin, Mg-Porphin and Chlorophylls a, b, c1, c2, c3 and d Studied by Semi-Empirical And Ab Initio MO/CI Methods, Phys. Chem. Chem. Phys., 2, pp. 4962-4970, 2000.
4. Du, H., Fuh, R.-C., Li, J.Z., Corkan, L.A. & Lindsey, J.S., PhotochemCAD HD 1.1, Carnegie Mellon University and North Carolina State University, 1998.
5. Vokacova, Z. & Burda, J.V., Computational Study on The Spectral Properties of The Selected Pigments From Various Photosystems: Structure-Transition Energy Relationship, J. Phys. Chem. A, 111, pp. 5864-5878, 2007.
6. Hasegawa, J., Ozeki, Y., Ohkawa, K. & Nakatsuji, H., Theoretical Study of the Excited States of Chlorin, Bacteriochlorin, Pheophytin a, and Chlorophyll a by the SAC/SAC-CI Method, J. Phys. Chem. B, 102, pp. 1320-1326, 1998.
7. Sundholm, D., Density Functional Theory Calculations of The Visible Spectrum of Chlorophyll a, Chem. Phys. Lett., 302, pp. 480-484, 1999.
8. Sundholm, D., Comparison of the Electronic Excitation Spectra of Chlorophyll a and Pheophytin a Calculated at Density Functional Theory Level, Chem. Phys. Lett., 317, pp. 545-552, 2000.
9. Parusel, A. & Grime, S., DFT/MRCI Calculations on The Excited States of Porphyrin, Hydroporphyrins, Tetrazaporphyrins and Metalloporphyrins, J. Porphyrins Phthalocyanines, 5, pp. 225-232, 2001.
10. Dreuw, A. & Head-Gordon, M., Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules, Chem. Rev., 105, pp. 4009-4037, 2005.
11. Staemmler, V., Introduction to Hartree-Fock and CI Methods, In J. Grotendorst, S. Blügel, D. Marx (Eds.), Computational Nanoscience: Do It Yourself!, John von Neumann Institute for Computing, Jülich, NIC Series, 31, pp. 1-18, 2006.
12. Rohringer, N., Peter, S. & Burgdörfer, J., Calculating State-To-State Transition Probabilities within Time-Dependent Density-Functional Theory, Phys. Rev. A, 74, 042512-1-7, 2006.
13. Doltsinis, N.L., Time-Dependent Density Functional Theory, In J. Grotendorst, S. Blügel, D. Marx (Eds.), Computational Nanoscience: Do It Yourself!, John von Neumann Institute for Computing, Jülich, NIC Series, 31, pp. 357-373, 2006.
14. Granovsky, A.A., PC GAMESS/Firefly version 7.1.G, wwwhttp://classic.chem.msu.su/gran/gamess/index.html (December 4th, 2009).
15. DelBene, J. & Jaffe, H.H., Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diazines, J. Chem. Phys., 48, pp. 1807-1813, 1968.
16. DelBene, J. & Jaffe, H.H., Use of the CNDO Method in Spectroscopy. II. Five-Membered Rings, J. Chem. Phys., 48, pp. 4050-4055, 1968.
17. Ridley, J. & Zerner, M.C., An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines, Theor. Chim. Acta, 32, pp. 111-134, 1973.
18. Thompson, M. & Zerner, M.C., A Theoretical Examination of The Electronic Structure and Spectroscopy of The Photosynthetic Reaction Center From Rhodopseudomonas Viridis, J. Am. Chem. Soc., 113, pp. 8210-8215, 1991.
19. Bacon, A.D. & Zerner, M.C., An Intermediate Neglect of Differential Overlap Theory for Transition Metal Complexes: Fe, Co and Cu Chlorides, Theor. Chim. Acta, 53, pp. 21-54, 1979.
20. Karelson, M.M. & Zerner, M.C., Theoretical Treatment of Solvent Effects on Electronic Spectroscopy, J. Phys. Chem., 96, pp. 6949-6957, 1992.
21. Mennucci, B. & Tomasi, J., Continuum Solvation Models: a New Approach to the Problem of Solute's Charge Distribution and Cavity Boundaries, J. Chem. Phys., 106, pp. 5151-5158, 1997.
22. Tomasi, J., Mennucci, B. & Cammi, R., Quantum Mechanical Continuum Solvation Models, Chem. Rev., 105, pp. 2999-3093, 2005.
23. Klamt, A., Mennucci, B., Tomasi, J., Barone, V., Curutchet, C., Orozco, M. & Javier Luque, F., On the Performance of Continuum Solvation Methods. A Comment on "Universal Approaches to Solvation Modelling", Acc. Chem. Res., 42, pp. 489-492, 2009.
24. Gouterman, M., Spectra of Porphyrins, J. Mol. Spectrosc., 6, pp. 138-163, 1961.
25. Fajer, J., Chlorophyll Chemistry Before and After Crystals of Photosynthetic Reaction Centers, Photosynthesis Research, 80, pp. 165-172, 2004.
26. Gritsenko, O.V. & Baerends, E.J., Electron Correlation Effects on the Shape of Kohn-Sham Molecular Orbital, Theor. Chem. Acc., 96, pp. 44-50, 1997.
27. Poater, J., Sola, M., Duran, M. & Fradera, X., The Calculation of Electron Localization and Delocalization Indices at The Hartree-Fock, Density Functional and Post-Hartree-Fock Levels of Theory, Theor. Chem. Acc., 107, pp. 362-371, 2002.
28. Mori-Sanchez, P., Cohen, A.J. & Yang, W., Many-Electron Self-Interaction Error in Approximate Density Functionals, J. Chem. Phys., 125, p. 201102, 2006.
29. Cohen, A.J., Mori-Sanchez, P. & Yang, W., Development of Exchange-Correlation Functionals with Minimal Many-Electron Self-Interaction Error, J. Chem. Phys., 126, p. 191109, 2007.
30. Cohen, A.J., Mori-Sanchez, P. & Yang, W., Insights into Current Limitations of Density Functional Theory, Science, 321, pp. 792-794, 2008.
31. Curutchet, C., Cramer, C.J., Truhlar, D.G., Ruiz-Lopez, M.F., Rinaldi, D., Orozco, M. & Luque, F.J., Electrostatic Component of Solvation: Comparison of SCRF Continuum Models, J. Comp. Chem., 24, pp. 284-297, 2003.
32. Improta, R., Barone, V., Scalmani, G. & Frisch, M.J., A State-Specific Polarizable Continuum Model Time Dependent Density Functional Theory Method for Excited State Calculations in Solution, J. Chem. Phys., 125, p. 054103, 2006.
33. Caricato, M., Mennucci, B. & Tomasi, J., Solvent Effects on The Electronic Spectra: An Extension of The Polarizable Continuum Model to The ZINDO Method, J. Phys. Chem. A, 108, pp. 6248-6256, 2004.