Revealing excited state interactions by quantum-chemical modeling of vibronic activities: The R2PI spectrum of adenine

Journal of Physical Chemistry A

Volumn 113, Issue 52, 2009, Pages 15265-15275

  Conti, Irene ^a   Di Donato, Eugenio ^a,b   Negri, Fabrizia ^a,b   Orlandi, Giorgio ^a,b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b INSTM   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

9H-ADENINE; ANHARMONIC; ANHARMONIC POTENTIAL; CAS-SCF; COMPUTATIONAL STUDIES; FRANCK-CONDON; HARMONIC APPROXIMATION; LOW-LYING EXCITED STATE; NUMERICAL SOLUTION; OPTIMIZED GEOMETRIES; OSCILLATOR STRENGTHS; QUANTUM CHEMICAL MODELING; QUANTUM-CHEMICAL CALCULATION; SADDLE POINT; VIBRATIONAL FREQUENCIES; VIBRONIC LEVELS; VIBRONIC TRANSITION;

EXCITED STATES; NUMERICAL ANALYSIS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; TWO DIMENSIONAL;

QUANTUM THEORY;

ADENINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; PHOTON; QUANTUM THEORY; SPECTROSCOPY; VIBRATION;

ADENINE; ELECTRONS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHOTONS; QUANTUM THEORY; SPECTRUM ANALYSIS; VIBRATION;

EID: 73949154383     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp905795n     Document Type: Article

References (49)

1. Callis, P. R. Annu. Rev. Phys. Chem. 1983, 34, 329-357.
2. Daniels, M. Photochemistry and Photobiology of Nucleic Acids; Academic Press: New York, 1976; Vol.1.
3. Crespo-Hernandez, C E.; Cohen, B.; Hare, P. M.; Kohler, B. Chem. Rev. 2004, 104, 1977-2020.
4. Clark, L. B.; Peschel, G. G.; Tinoco, I. J. Am. Chem. Soc. 1965, 87, 11-15.
5. Middleton, C. T.; de La Harpe, K.; Su, C.; Law, Y. K.; CrespoHernández, C. E.; Kohler, B. Annu. Rev. Phys. Chem. 2009, 60.
6. Kim, N. J.; Jeong, G.; Kim, Y. S.; Sung, J.; Kim, S. K.; Park, Y. D. J. Chem. Phys. 2000, 113, 10051.
7. Liihrs, D. C.; Viallon, J.; Fischer, I. Phys. Chem. Chem Phys. 2001, 3, 1827-1831.
8. Pliitzer, C.; Nir, E.; de Vries, M. S.; Kleinermanns, K. Phys. Chem. Chem. Phys. 2001, 3, 5466.
9. Pliitzer, C.; Kleinermanns, K. Phys. Chem. Chem. Phys. 2002, 4, 4877.
10. Kim, N. J.; Kang, H.; Park, Y. D.; Kim, S. K. Phys. Chem. Chem. Phys. 2004, 6, 2802.
11. Nir, E.; Pltzer, C.; Kleinermanns, K.; de Vries, M. Eur. Phys. J. D 2002, 20, 317.
12. Hünig, L.; Pltzer, C.; Seefeld, K. A.; Lwenich, D.; Nispel, M.; Kleinermanns, K. Chemphyschem 2004, 5, 1427.
13. Lee, Y.; Schmitt, M.; Kleinermanns, K.; Kim, B. J. Phys. Chem. A 2006, 110, 11819-11823.
14. Chin, C-H.; Mebel, A. M.; Kim, G.-S.; Baek, K. Y.; Hayashi, M.; Liang, K. K.; Lin, S. H. Chem. Phys. Lett 2007, 445, 361-369.
15. Roos, B. O. In Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry; Lawley, K. P., Ed.; (John Wiley & Sons Ltd: Chichester, 1987; Vol. 69, p 399.
16. Malmqvist, P.-A.; Roos, B. O. Chem. Phys. Lett. 1989, 155, 189-194.
17. Försberg, N.; Malmqvist, P.-Â Chem. Phys. Lett. 1997, 274, 196204.
18. Frisch, M. J. Trucks G. W. Schlegel, H. B. Scuseria, G. E. Robb, M. A. Cheeseman, J. R. Montgomery, J. A., Jr., Vreven, T. Kudin, K. N. Burant, J. C Millam, J. M. Iyengar, S. S. Tomasi, J. Barone, V. Mennucci, B. Cossi, M., Scalmani, G. Rega, N. Petersson, G. A. Nakatsuji, H. Hada, M. Ehara, M. Toyota, K., Fukuda, R. Hasegawa, J. Ishida, M. Nakajima, T. Honda, Y. Kitao, O. Nakai, H. Klene, M., Li, X., Knox, J. E. Hratchian, H. P., Cross, J. B. Adamo, C. Jaramillo, J. Gomperts, R. Stratmann, R. E. Yazyev, O., Austin, A. J. Cammi, R. Pomelli, C. Ochterski, J. W. Ayala, P. Y. Morokuma, K. Voth, G. A. Salvador, P. Dannenberg, J. J., Zakrzewski, V. G. Dapprich, S. Daniels, A. D. Strain, M. C. Farkas, O. Malick, D. K., Rabuck, A. D. Raghavachari, K., Foresman, J. B. Ortiz, J. V. Cui, Q. Baboul, A. G. Clifford, S. Cioslowski, J. Stefanov, B. B. Liu, G. Liashenko, A. Piskorz, P. Komaromi, I. Martin, R. L. Fox, D. J. Keith, T. Al-Laham, M. A. Peng, C Y. Nanayakkara, A. Challacombe, M. Gill, P. M. W. Johnson, B. Chen, W. Wong, M. W. Gonzalez, C. Pople, J. A. Gaussian 03, Revision C.02, Gaussian, Inc., Gaussian, Inc.: Wallingford, CT, 2004.
19. MOLCAS version 6.2, Krogh, J. W. et al. (2003) Lund, Lund University.
20. Negri, F.; Orlandi, G. In Computational Photochemistry; Olivucci, M., Ed.; Elsevier: 2005; Vol.16, p 129-169.
21. Di Donato, E.; Vanzo, D.; Semeraro, M.; Credi, A.; Negri, F. J. Phys. Chem. A 2009, 113, 6504-6510.
22. Santoro, F.; Lami, A.; Improta, R.; Bloino, J.; Barone, V. J. Chem. Phys. 2008, 128, 224311.
23. Barone, V.; Bloino, J.; Biczysko, M.; Santoro, F. J. Chem. Theory Comput. 2009, 5, 540-554.
24. Jankowiak, H. C.; Stuber, J. L.; Berger, R. J. Chem. Phys. 2007, 127, 234101.
25. Santoro, F.; Improta, R.; Lami, A.; Bloino, J.; Barone, V. J. Chem. Phys. 2007, 126, 084509.
26. Santoro, F.; Lami, A.; Improta, R.; Barone, V. J. Chem. Phys. 2007, 126, 184102.
27. Dierksen, M.; Grimme, S. J. Chem. Phys. 2005, 122, 244101.
28. Borrelli, R.; Peluso, A. J. Chem. Phys. 2003, 179, 8437-8448.
29. Keszthelyi, T.; Balakrishnan, G.; Wilbrandt, R.; Yee, W. A.; Negri, F. J. Phys. Chem. A 2000, 104, 9121-9129.
30. Duschinsky, F. Acta Physicochim. URSS 1937, 7, 551.
31. Zgierski, M. Z. Chem. Phys. 1986, 108, 61-68.
32. Dierksen, M.; Grimme, S. J. Chem. Phys. 2004, 120, 3544-3554.
33. Grimme, S. In Reviews in Computational Chemistry, Vol 20; WILEY-VCH, inc: New York, 2004, p 153-218.
34. Meyer, R. J. MoI Spectrosc. 1979, 76, 266.
35. Emanuele, E.; Orlandi, G. J. Phys. Chem A 2005, 109, 6471-6482.
36. Orlandi, G.; Gagliardi, L.; Melandri, S.; Caminati, W. J. MoI Struct. 2002, 672, 383-391.
37. Colarusso, P.; Zhang, K. Q.; Guo, B. J.; Bernath, P. F. Chem Phys. Lett. 1997, 269, 39-48.
38. Choi, M. Y.; Dong, F.; Han, S. W.; Miller, R. E. J. Phys. Chem. A 2008, 112, 7185-7190.
39. Brown, R. D.; Godfrey, P. D.; McNaughton, D.; Pierlot, A. P. Chem. Phys. Lett. 1989, 156, 61-63.
40. McMullan, R. K.; Benci, P.; Craven, B. M. Acta Cryst B 1980, 36, 1424.
41. Yamazaki, S.; Kato, S. J. Am. Chem. Soc. 2007, 129, 2901-2909.
42. Merchan, M.; Serrano-Andres, L. J. Am. Chem. Soc. 2003, 125, 8108-8109.
43. Biancafort, L. J. Am. Chem. Soc. 2006, 128, 210-219.
44. Marian, C. M. J. Chem. Phys. 2005, 122, 104314.
45. Mennucci, B.; Toniolo, A.; Tomasi, J. J. Phys. Chem. A 2001, 105, 4749-4757.
46. Perun, S.; Sobolewski, A. L.; Domcke, W. J. Am. Chem. Soc. 2005, 127, 6257.
47. Chen, H.; Li, S. J. Phys. Chem. A 2005, 109, 8443.
48. Nowak, M. J.; Lapinski, J. S.; Kwiatkowski, J. S.; Leszczynski, J. J. Phys. Chem. 1996, 100, 3527.
49. Negri, F.; Zgierski, M. Z. J. Chem. Phys. 1993, 99, 4318-4326.