Ground and excited electronic states of azobenzene: A quantum Monte Carlo study

Journal of Chemical Physics

Volumn 133, Issue 24, 2010, Pages

  Dubecky M ^a   Derian, R ^a   Mitas, L ^b   Stich I ^a  

^a INSTITUTE OF PHYSICS   (Slovakia)

^b NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EXCITED ELECTRONIC STATE; EXCITED SINGLET STATE; MOLECULAR SYSTEMS; QUANTUM MONTE CARLO CALCULATIONS; QUANTUM MONTE CARLO STUDIES;

ELECTRONIC STATES; ELECTRONIC STRUCTURE; MONTE CARLO METHODS; QUANTUM CHEMISTRY; SURFACE STRUCTURE;

CHEMICAL ANALYSIS;

EID: 78650900317     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3506028     Document Type: Article

References (44)

1. H. Rau, in Molecules and Systems, edited by, H. Drr, and, H. Bouas-Laurent, (Elsevier, Amsterdam, 1990).
2. Molecular Switches, edited by, B. L. Feringa, (Wiley-VCH, Weinheim, 2001). 10.1002/3527600329
3. J.-. Andersson, R. Petterson, and L. Tegnr, J. Photochem. 20, 17 (1982). 10.1016/0047-2670(82)80044-0
4. H. Rau, Angew. Chem. Int. Ed. Engl. 12, 224 (1973). 10.1002/anie. 197302241
5. P. Hamm, S. M. Ohline, and W. Zinth, J. Chem. Phys. 106, 519 (1997). 10.1063/1.473392
6. I. K. Lednev, T.-Q. Ye, R. E. Hester, and J. N. Moore, J. Phys. Chem. 100, 13338 (1996). 10.1021/jp9610067
7. M. Klessinger and J. Michl, Excited States and Photochemistry of Organic Molecules (VCH, Weinheim, 1993).
8. A. Szabo and N. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover, New York, 1996).
9. C. Nonnenberg, H. Gaub, and I. Frank, ChemPhysChem 7, 1455 (2006). 10.1002/cphc.200600080
10. R. Turansk, M. Konpka, N. L. Doltsinis, I. tich, and D. Marx, ChemPhysChem 11, 345 (2010). 10.1002/cphc.200900690
11. R. Turansk, M. Konpka, N. L. Doltsinis, I. tich, and D. Marx, Phys. Chem. Chem. Phys. 12 (42) 13853 (2010). 10.1039/C0CP00588F
12. M. Bckmann, N. L. Doltsinis, and D. Marx, J. Phys. Chem. A 114, 745 (2010). 10.1021/jp910103b
13. H. Fliegl, A. Khn, C. Httig, and R. Ahlrichs, J. Am. Chem. Soc. 125, 9821 (2003). 10.1021/ja034433o (Pubitemid 36980604)
14. L. Gagliardi, G. Orlandi, F. Bernardi, A. Cembran, and M. Garavelli, Theor. Chem. Acc. 111, 363 (2004).
15. A. Cembran, F. Bernardi, M. Garavelli, L. Gagliardi, and G. Orlandi, J. Am. Chem. Soc. 126, 3234 (2004). 10.1021/ja038327y (Pubitemid 38386624)
16. I. Conti, M. Garavelli, and G. Orlandi, J. Am. Chem. Soc. 130, 5216 (2008). 10.1021/ja710275e (Pubitemid 351537082)
17. T. Schultz, J. Quenneville, B. Levine, A. Toniolo, T. J. Martnez, S. Lochbrunner, M. Schmitt, J. P. Shaffer, and M. Z. Zgierski, and A. Stolow, J. Am. Chem. Soc. 125, 8098 (2003). 10.1021/ja021363x (Pubitemid 36828564)
18. A. Toniolo, C. Ciminelli, M. Persico, and T. J. Martnez, J. Chem. Phys. 123, 234308 (2005). 10.1063/1.2134705 (Pubitemid 41828978)
19. T. Ishikawa, T. Noro, and T. Shoda, J. Chem. Phys. 115, 7503 (2001). 10.1063/1.1406975 (Pubitemid 33047845)
20. L. Wang, W. Xu, C. Yi, and X. Wang, J. Mol. Graphics Modell. 27, 792 (2009). 10.1016/j.jmgm.2008.11.011
21. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). 10.1103/RevModPhys.73.33
22. M. Bajdich and L. Mitas, Acta Phys. Slovaca 59, 81 (2009).
23. A. Aspuru-Guzik, O. E. Akramine, J. C. Grossman, and W. A. Lester, Jr., J. Chem. Phys. 120, 3049 (2004). 10.1063/1.1646356
24. F. Schautz and C. Filippi, J. Chem. Phys. 120, 10931 (2004). 10.1063/1.1752881
25. F. Schautz, F. Buda, and C. Filippi, J. Chem. Phys. 121, 5836 (2004). 10.1063/1.1777212
26. P. M. Zimmerman, J. Toulouse, Z. Zhang, C. B. Musgrave, and C. J. Umrigar, J. Chem. Phys. 131, 124103 (2009). 10.1063/1.3220671
27. T. Bouaba, N. B. Amor, D. Maynau, and M. Caffarel, J. Chem. Phys. 130, 114107 (2009). 10.1063/1.3086023
28. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
29. M. S. Gordon and M. W. Schmidt, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier Amsterdam, 2005), pp. 1167-1189.
30. L. K. Wagner, M. Bajdich, and L. Mitas, J. Comput. Phys. 228, 3390 (2009). 10.1016/j.jcp.2009.01.017
31. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
32. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
33. C. W. Greeff and W. A. Lester Jr., J. Chem. Phys. 109, 1607 (1998). 10.1063/1.476734 (Pubitemid 128678027)
34. I. Ovcharenko, A. Aspuru-Guzik, and W. A. Lester Jr., J. Chem. Phys. 114, 7790 (2001). 10.1063/1.1364680 (Pubitemid 32486692)
35. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
36. T. Tsuji, H. Takashima, H. Takeuchi, T. Egawa, and S. Konaka, J. Phys. Chem. A 105, 9347 (2001). 10.1021/jp004418v (Pubitemid 35378248)
37. K. E. Schmidt and J. W. Moskowitz, J. Chem. Phys. 93, 4172 (1990). 10.1063/1.458750
38. C. J. Umrigar and C. Filippi, Phys. Rev. Lett. 94, 150201 (2005). 10.1103/PhysRevLett.94.150201 (Pubitemid 40629839)
39. A. W. Adamson, A. Vogler, H. Kunkely, and R. Wachter, J. Am. Chem. Soc. 100, 1298 (1978). 10.1021/ja00472a049
40. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
41. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
42. J. Munkres, Topology, 2nd ed. (Prentice Hall, Englewood Cliffs, NJ, 1999).
43. F. A. Reboredo and P. R. C. Kent, Phys. Rev. B 77, 245110 (2008). 10.1103/PhysRevB.77.245110
44. R. Derian, M. Dubeck, I. tich, and L. Mitas (unpublished).