Photoexcitation free energies of solvated molecules from raw absorption spectra: Can a Jarzynski-like equality be employed?

Chemical Physics Letters

Volumn 533, Issue , 2012, Pages 106-113

  Frezzato, Diego ^a  

^a UNIVERSITY OF PADOVA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DISTRIBUTION FUNCTIONS; ELECTROMAGNETIC WAVES; MOLECULES; PHOTOEXCITATION;

CLASSICAL CONTEXT; CLASSICAL SYSTEMS; INTERNAL CONSISTENCY; JARZYNSKI EQUALITY; SOLVATED MOLECULES; UV-VIS SPECTRUM; WORK DISTRIBUTION FUNCTION;

FREE ENERGY;

EID: 84859519236     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.02.071     Document Type: Article

References (39)

1. A. Marini, A. Muñoz-Losa, A. Biancardi, and B. Mennucci J. Phys. Chem. B 114 2010 17128
2. A. Amadei, M. D'Abramo, C. Zazza, and M. Aschi Chem. Phys. Lett. 381 2003 187
3. R. Cammi, S. Corni, B. Mennucci, and J. Tomasi J. Chem. Phys. 122 2005 104513
4. A.A. Neufeld J. Chem. Phys. 122 2005 164111
5. R.A. Marcus J. Chem. Phys. 24 1956 979
6. C. Jarzynski Phys. Rev. Lett. 78 1997 2690
7. C. Jarzynski Phys. Rev. E 56 1997 5018
8. C.W. Gardiner Handbook of Stochastic Methods third edn. 2004 Springer-Verlag Berlin
9. T. Speck, and U. Seifert J. Stat. Mech. L09002 2007
10. G.E. Crooks Phys. Rev. E 60 1999 2721
11. C. Jarzynski Eur. Phys. J. B 64 2008 331
12. A. Pohorille, C. Jarzynski, and C. Chipot J. Phys. Chem. B 114 2010 10235
13. D. Collin, F. Ritort, C. Jarzynski, B. Smith, I. Tinoco, and C. Bustamante Nature 437 2005 231
14. S. Park, and K. Shulten J. Chem. Phys. 120 2004 5946
15. B.P. Cossins, S. Foucher, C.M. Edge, and J.W. Essex J. Phys. Chem. B 113 2009 5508
16. M. Esposito, U. Harbola, and S. Mukamel Rev. Mod. Phys. 81 2009 1665
17. T. Kawamoto, and N. Hatano Phys. Rev. E 84 2011 031116
18. R.A. Marcus J. Chem. Phys. 43 1965 1261
19. R.A. Marcus J. Phys. Chem. 93 1989 3078
20. F.J.A. Ferrer, R. Improta, F. Santoro, and V. Barone Phys. Chem. Chem. Phys. 13 2011 17007
21. D.V. Matyushov, and M.D. Newton J. Phys. Chem. A 105 2001 8516
22. R. Zwanzig J. Chem. Phys. 22 1954 1420
23. C. Chipot, and A. Pohorille Free Energy Calculations - Theory and Applications in Chemistry and Biology (Springer Series in Chemical Physics 86) 2007 Springer Berlin
24. P.M. Johnson, H. Xu, and T.J. Sears J. Chem. Phys. 125 2006 164330
25. F. Santoro, A. Lami, R. Improta, and V. Barone J. Chem. Phys. 126 2007 184102
26. B. Mennucci Theor. Chem. Acc. 116 2006 31
27. W. Domcke, D.R. Yarkony, and H. Köppel Conical Intersections, Advanced Series in Physical Chemistry vol. 15 2004 World Scientific Publishing Singapore 583 617 (Chapter 14)
28. G.E. Crooks J. Chem. Phys. 130 2009 107101
29. Y. Ohtsuki J. Chem. Phys. 119 2003 661
30. See for example P.W. Atkins, Molecular Quantum Mechanics, second edn., Oxford Univ. Press, Oxford, 1983.
31. H. Du, R.A. Fuh, J. Li, A. Corkan, and J.S. Lindsey Photochem. Photobiol. 68 1998 141 Available at: < http://omlc.ogi.edu/spectra/PhotochemCAD/html/ du98.htm >
32. D.C. Tranca, and A.A. Neufeld J. Chem. Phys. 130 2009 141102
33. D.L. Beveridge, and H.H. Jaffé J. Am. Chem. Soc. 87 1965 5340
34. C.J.F. Böttcher second ed. Theory of Electric Polarization vol. 1 1973 Elsevier, Scientific Publishing Company Amsterdam
35. M.M. Karelson, and M.C. Zerner J. Phys. Chem. 96 1992 6949
36. A.T. Amos, and B.L. Burrows Adv. Quantum. Chem. 7 1973 289
37. M.L. Horng, J.A. Gardecki, A. Papazyan, and M. Maroncelli J. Phys. Chem. 99 1995 17311
38. R.D. Coalson J. Chem. Phys. 86 1987 995
39. J. Gilmore, and R.H. McKenzie J. Phys.: Condens. Matter 17 2005 1735