Directional dependence of the mean excitation energy and spectral moments of the dipole oscillator strength distribution of glycine and its zwitterion

Journal of Physical Chemistry A

Volumn 110, Issue 28, 2006, Pages 8811-8817

  Sauer, Stephan P A ^a,b   Oddershede, Jens ^c,d   Sabin, John R ^c,d  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^c UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

^d University of Florida ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC EXCITATION; IONS; MOLECULAR ORIENTATION; QUANTUM THEORY; RADIATION; RADIATION PROTECTION; SPECTRUM ANALYSIS;

DIPOLE OSCILLATOR; QUANTUM MECHANICAL CALCULATIONS; STRENGTH DISTRIBUTION; ZWITTERION;

OSCILLATIONS;

EID: 84961980341     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061412i     Document Type: Article

References (51)

1. Inokuti, M. Phys. Rev. A 1975, 12, 102.
2. Hirschfelder, J. O.; Brown, W. B.; Epstein, S. T. Adv. Quantum Chem. 1964, 1, 255.
3. Compare, for example, the work of W. J. Meath et al. See also Meath, W. J.; Jahnwar, B. L.; Kumar, A. Collect. Czech. Chem. Commun. 2005, 70, 1196, and references therein.
4. 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.; Kiene, 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, J. D.; 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 B.05; Gaussian, Inc.: Pittsburgh, PA, 2003.
5. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
6. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
7. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
8. Clark, T.; Chandrasekhar, J.; Schleyer, P. V. R. J. Comput. Chem. 1983, 4, 294.
9. Suenram, R. D.; Lovas, F. J. J. Am. Chem. Soc. 1980, 102, 7180.
10. Godfrey, P. D.; Brown, R. D. J. Am. Chem. Soc. 1995, 117, 2019.
11. Reva, J. D.; Plokhotnichenko, A. M.; Stepanian, S. G.; Ivanov, A. Y.; Radchenko, E. D.; Sheina, G. G.; Blagoi, Y. P. Chem. Phys. Lett. 1995, 232, 141.
12. Stepanian, S. G.; Reva, J. D.; Radchenko, E. D.; Duarte, M. L. T. S.; Fausto, R.; Adamovicz, L. J. Phys. Chem A 1998, 102, 1041.
13. Bludský, O.; Chocholoušová, J.; Vacek, J.; Huisken, F.; Hobza, P. J. Chem. Phys. 2000, 113, 4629.
14. Senn, H. M.; Margl, P. M.; Schmid, R.; Ziegler, T.; Blöchl, P. E. J. Chem. Phys. 2003, 118, 1089.
15. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
16. Miertus, S.; Tomasi, J. Chem. Phys. 1982, 65, 239.
17. Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327.
18. Cossi, M.; Barone, V.; Robb, M. A. J. Chem. Phys. 1999, 111, 5295.
19. Cossi, M.; Barone, V. J. Chem. Phys. 2000, 112, 2427.
20. Cossi, M.; Barone, V. J. Chem. Phys. 2001, 115, 4708.
21. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Chem. Phys. 2001, 114, 5691.
22. Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J. Chem. Phys. 2002, 117, 43.
23. Calculations were carried out using the RPAC program system: Bouman, T. D.; Hansen, Ae. E. RPAC Molecular Properties Package, version 9.0; Copenhagen University: Copenhagen, Denmark, 1990.
24. For a review of the theory and implementation of the polarization propagator method, see Oddershede, J. Jørgensen, P.; Yaeger, D. L. Comput. Phys. Rep. 1984, 2, 33.
25. Oddershede, J. Adv. Ghem. Phys. 1987, 69, 201.
26. Harris, R. A. J. Chem. Phys. 1969, 50, 3947.
27. Jørgensen, P.; Oddershede, J. J. Chem Phys. 1983, 78, 1898.
28. Sadlej, A. J. Collect. Czech. Chem. Commun. 1988, 53, 1995.
29. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
30. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
31. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 2975.
32. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1995, 103, 4574.
33. Sauer, S. P. A.; Sabin, J. R.; Oddershede, J. Phys. Rev. A 1993, 47, 1123.
34. Sauer, S. P. A.; Sabin, J. R.; Oddershede, J. Nucl. Instrum. Methods Phys. Res., Sect. B 1995, 100, 458.
35. Enevoldsen, T.; Oddershede, J.; Sauer, S. P. A. Theor. Chem. Acc. 1998, 100, 275.
36. Provasi, P. F.; Aucar, G. A.; Sauer, S. P. A. J. Chem. Phys. 2001, 115, 1324.
37. Sauer, S. P. A.; Oddershede, J. In Nuclear Magnetic Shielding and Molecular Structure; Tossel, J. A., Ed.; Kluwer Academic Publisher: Amsterdam, The Netherlands, 1993; pp 351-365.
38. Sauer, S. P. A.; Paidarová, I.; Oddershede, J. Mol. Phys. 1994, 81, 87.
39. Sauer, S. P. A.; Paidarová, I.; Oddershede, J. Theor. Chim. Acta 1994, 88, 351.
40. Ligabue, A. Sauer, S. P. A.; Lazzeretti, P. J. Chem. Phys. 2003, 118, 6830.
41. Ligabue, A.; Sauer, S. P. A.; Lazzeretti, P. J. Chem. Phys., submitted for publication.
42. For a review of energy deposition theory see: Bonderup, E. Penetration of Charged Particles through Matter, 2nd ed.; Aarhus University Press: 1981.
43. See Mikkelsen, H. H.; Oddershede, J.; Sabin, J. R.; Bonderup, E. Nucl. Instrum. Methods Phys. Res., Sect. B 1995, 100, 451.
44. See also Cabrera-Trujillo, R.; Sabin, J. R.; Deumens, E.; Öhrn, Y. Adv. Quantum Chem. 2005, 48, 47.
45. Gutowski, M.; Skurski, P.; Simons, J. J. Am. Chem. Soc. 2000, 122, 10159.
46. Rak, J.; Skurski, P.; Simons, J.; Gutowski, M. J. Am. Chem. Soc. 2001, 123, 11695.
47. Cabrera-Trujillo, R.; Sabin, J. R.; Deumens, E.; Öhrn, Y. In preparation.
48. Mikkelsen, H. H.; Oddershede, J.; Sabin, J. R.; Bonderup, E. Nucl. Instrum. Methods 1995, 100, 458.
49. Oddershede, J.; Sabin, J. R. Nucl. Instrum. Methods Phys. Res., Sect. B 1989, 42, 1.
50. Fano, U. Annu. Rev. Nucl. Sci. 1963, 13, 1.
51. Inokuti, M.; Dehmer, J. L.; Baer, T.; Hanson, J. D. Phys. Rev. A 1981, 23, 95.