The potential energy landscape of noradrenaline: An electronic structure study

Molecular Physics

Volumn 103, Issue 11-12, 2005, Pages 1641-1654

  Van Mourik, Tanja ^a   Früchtl, Herbert A ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b Fujitsu Laboratories of Europe Ltd   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; THERMAL EFFECTS;

CONFORMERS; NORADRENALINE; POTENTIAL ENERGY SURFACES;

ORGANIC COMPOUNDS;

EID: 25844451122     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970500052338     Document Type: Article

References (37)

1. L.C. Snoek, T. van Mourik, J.P. Simons, Mol. Phys., 101, 1239 (2003).
2. J.W. Elam, D.H. Levy, J. chem. Phys., 106, 10368 (1997).
3. J.W. Elam, D.H. Levy, J. phys. Chem. B, 102, 8113 (1998).
4. A. Maris, W. Caminati, Phys. Chem. Chem. Phys., 5, 2795 (2003).
5. P.D. Godfrey, R.D. Brown, F.M. Rodgers, J. mol. Struct., 376, 65 (1996).
6. Y. Lee, J. Jung, B. Kim, P. Butz, L.C. Snoek, R.T. Kroemer, J.P. Simons, J. phys. Chem. A, 108, 69 (2004).
7. G. Alagona, C. Ghio, Int. J. quant. Chem., 90, 641 (2002).
8. R.S. Ruoff, T.D. Klots, T. Emilsson, H.S. Gutowsky, J. chem. Phys., 93, 3142 (1990).
9. B.C. Dian, A. Longarte, T.S. Zwier, Science, 296, 2369 (2002).
10. B.C. Dian, A. Longarte, P.R. Winter, T.S. Zwier, J. chem. Phys., 120, 133 (2004).
11. B.C. Dian, G.M. Florio, J.R. Clarkson, A. Longarte, T.S. Zwier, J. chem. Phys., 120, 9033 (2004).
12. D.A. Evans, D.J. Wales, B.C. Dian, T.S. Zwier, J. chem. Phys., 120, 148 (2004).
13. B.C. Dian, J.R. Clarkson, T.S. Zwier, Science, 303, 1169 (2004).
14. L.C. Snoek, E.G. Robertson, R.T. Kroemer, J.P. Simons, Chem. Phys. Lett., 321, 49 (2000).
15. L.C. Snoek, T. van Mourik, P. Çarçabal, J.P. Simons, Phys. Chem. Chem. Phys., 5, 4519 (2003).
16. T. van Mourik, Phys. Chem. Chem. Phys., 6, 2827 (2004).
17. A.D. Becke, Phys. Rev. A, 38, 3098 (1998).
18. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988).
19. A.D. Becke, J. chem. Phys., 98, 5648 (1993).
20. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.9, Gaussian Inc., Pittsburgh, PA (1998).
21. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.P.P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985).
22. J.J.P. Stewart, J. comput. Chem., 10, 209 (1989).
23. J.J.P. Stewart, J. comput. Chem., 10, 221 (1989).
24. M. Head-Gordon, M.S. Lee, P.E. Maslen, In AIP Conference Proceedings, Vol. 492, L.R. Pratt, G. Hummer (Eds), pp. 301-328, AIP, New York (1999).
25. M.S. Lee, P.E. Maslen, M. Head-Gordon, J. chem. Phys., 112, 3592 (2000).
26. J.J.P. Stewart, J. mol. Model., 10, 6 (2004).
27. O. Tšubrik, P. Burk, T. Pehk, U. Mäeorg, J. mol. Struct. (Theochem), 546, 119 (2001).
28. M. Elstner, K.J. Jalkanen, M. Knapp-Mohammady, T. Frauenheim, S. Suhai, Chem. Phys., 263, 203 (2001).
29. J. Linnanto, J. Korppi-Tommola, J. comput. Chem., 25, 123 (2004).
30. J.J.P. Stewart, MOPAC 2002, CAChe Group, Portland, USA (2002).
31. J. Kong, C.A. White, A.I. Akrylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D.R. Maurice, N. Nair, Y.H. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Daschel, W.M. Zhang, P.P. Korambath, J. Baker, E.F.C. Byrd, T. van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople, J. comput. Chem., 21, 1532 (2000).
32. T. Bürgi, S. Leutwyler, J. chem. Phys., 101, 8418 (1994).
33. C. Puebla, T.K. Ha, J. mol. Struct. (Theochem), 204, 337 (1990).
34. M. Gerhards, W. Perl, S. Schumm, U. Henrichs, C. Jacoby, K. Kleinermanns, J. chem. Phys., 104, 9362 (1996).
35. E. van Besien, M.P.M. Marques, J. mol. Struct. (Theochem), 625, 265 (2003).
36. C. Gonzalez, H.B. Schlegel, J. chem. Phys., 90, 2154 (1989).
37. C. Gonzalez, H.B. Schlegel, J. phys. Chem., 94, 5523 (1990).