Study of Biomolecule Under UV Irradiation at CASSCF/ NEVPT2 Level Theory

International Journal of Applied Physics

© 2018 by SSRG - IJAP Journal

Volume 5 Issue 2

Year of Publication : 2018

Authors : Satish Kumar, Ashok Jangid

10.14445/23500301/IJAP-V5I2P102

How to Cite?

Satish Kumar, Ashok Jangid, "Study of Biomolecule Under UV Irradiation at CASSCF/ NEVPT2 Level Theory," SSRG International Journal of Applied Physics, vol. 5,  no. 2, pp. 6-10, 2018. Crossref, https://doi.org/10.14445/23500301/IJAP-V5I2P102

Abstract:

The photostability of biomolecules at CASSCF/NEVPT2 level theory has been investigated. Under UV irradiation excited states energies of the Gly-Gly-Gly molecule are calculated. Potential energy surfaces have been obtained as a function of hydrogen bond length. The potential energy surfaces crossing along conical intersection and avoided crossing have been found. Through these conical intersections and avoided crossing molecules return to its ground state that is photostability and fundamental phenomenon of evolution of life on the earth.

Keywords:

Conical intersection-CIs, Avoided crossing-AC, Potential energy surfaces –PES, CASSCF, NEVPT2

References:

[1] C. E. Crespo-Hernandez, B. Cohen, P.M. Hare, B. Khole, “Ultrafast Excited State Dynamics in Nucleic Acids,”. Chem. Rev.vol.104, pp. 1977-2019, 2004.
[2] A.L. Sobolewski, W. Domcke, “Computational Studies of the Photophysics of Hydrogen-Bonded Molecular Systems,” J. Phys. Chem. A, vol. 111, pp. 11725, 2007.
[3] W. Kohn, L. J. Sham, “Self consistent Field Equations Including Exchange Correlation Effect,” vol. 140,Num. 4A, 15 November 1965.
[4] J.P. Roth, S. Lovel, J.M Mayer, “Intrinsic Barriers for Electron and Hydrogen Atom Transfer Reactions of Biomimetic Iron Complexes,” J.Phys.Chem. Soc., vol.122, pp. 5486, 2000
[5] J. Von Neumann, E. Wigner, “Conical intersection theory and Computational,” Physik. Z, vol. 30, 467, 1929.
[6] D.R. Yarkony, “Diabolical intersections,” Rev. Mod.Phys. vol. 68, pp.985, 1996.
[7] H. Norbert, “Photochemical Reactions as Key Steps in Organic Synthesis,” Chemical reviews, vol. 108. pp. 1052-103, 2008.
[8] W. Domcke, G. Stock, “Theory of ultrafast Non adiabatic excited-state processes and their spectroscopic detection in real time,” Adv. Chem. Phys., vol.100, pp.1, 1997.
[9] S. Perun, A. L. Sobolewski, W. Domcke, “Photophysics of Organic Photostabilizers. Ab Initio Study of the Excited-State Deactivation Mechanisms of 2-(2„-Hydroxyphenyl) benzotriazole” J. Phys. Chem. A, vol.110, pp., 9031, 2006.
[10] Z. Lan, L. M. Frutos, W. Domcke, “Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole–pyridine complex,” Proc. Natl. Acad. Sci. U. S. A. vol. 105, pp. 12707, 2008.
[11] W. Domcke, D.R. Yarkony, H. Koppel, “Conical Intersections: Electronic Structure, Dynamics and Spectroscopy,” Eds., World Scientific Singapore, 2004.
[12] L. Sobolewski, W. Domcke, “Computational Studies of the Photophysics of Hydrogen-Bonded Molecular Systems.” J. Phys. Chem. A, vol. 111 (46), pp 11725–11735, 2007.
[13] C.P. Husu, “The Electronic Couplings in Electron Transfer and Excitation Energy Transfer,” Acc. Chem. Res., Vol. 42 (4), pp. 509–5, 2009.
[14] M. Roemelt, F. Neese, “Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function,” J. Phys.Chem. A, vol.117, pp. 3069, 2013.
[15] M. K.G. Kruse, J. M. Conroy, H. G. Miller, “The Rayleigh Quotient,” Physics Department, UOA, Arizona, USA, 2011.
[16] Schapiro, K. Sivalingam, F. Neese, “Assessment of n-Electron Valence St Infrared Depletion Spectroscopy and Structure of the 2-Aminopyridine Dimer.‟‟ J. Phys. Chem. A, vol. 108 (45), pp 9715–9720, 2004
[17] C. Wiebeler, V. Borin, A. Vasconcelos, S. de Araújo, I.Schapiro , A. C. Borin, “Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories,” Photochemistry and Photobiology, vol. 93., pp.3, 2017.
[18] K. G. Dyall, “Relativistic and correlation effects in CuH, AgH, and AuH: Comparison of various relativistic methods,” J. Chem. Phys. Vol.102, pp.4909, 1995.
[19] Potein structure data is avalabile https://www.rcsb.org/
[20] F. Neese, “The ORCA program system,” WIREs Comput Mol Sci., vol.2, pp.73–78,2012,doi: 10.1002/wcms.81
[21] V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, “6-31G* basis set for atoms K through Zn,” J. Chem. Phys. Vol.109, pp. 1223, 1998.
[22] M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. De Frees, J.A. Pople, “Self consistent molecular orbital methods. XXIII. A polarization type basis set for second row elements,” J. Chem. Phys. Vol. 7, pp. 3654, 1982.
[23] M. Marazzi, U. Sancho, O. Castano, L. M. Frutos, “ First principles study of photostability within hydrogen-Bonded amino acids, ” Phys. Chem. Chem. Phys.,vol.13,pp. 7805-7811, 2011
[24] L. Serrono-Andres, M. P., Flscher, “Theoretical Study of the Electronic Spectroscopy of Peptides 2. Glycine and N-Acetylglycine,” J.Phys. Chem. B, Vol. 105, pp. 9323-9330,20