Structural, Rotational, Vibrational, and Electronic Properties of Ionized Carbon Clusters Cn+ (n = 4-19)

Journal of Physical Chemistry A

Volumn 103, Issue 26, 1999, Pages 5137-5151

  Giuffreda, M G ^a   Deleuze, M S ^a   Francois J P ^a  

^a HASSELT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000475651     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp984757c     Document Type: Article

References (87)

1. Weltner, W., Jr.; Van Zee, R. J. Chem. Rev. 1989, 89, 1713; J. Mol. Struct. 1990, 222, 201.
2. Weltner, W., Jr.; Van Zee, R. J. Chem. Rev. 1989, 89, 1713; J. Mol. Struct. 1990, 222, 201.
3. Hutter, J.; Lüthi, H. P.; Diederich, F. J. Am. Chem. Soc. 1994, 116, 750.
4. Martin, J. M. L.; Taylor, P. R. J. Phys. Chem. 1996, 100, 6047.
5. Raghavachari, K.; Curtiss, L. A. Accurate Theoretical Studies of Small Elemental Clusters. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer: Dordrecht, 1995.
6. Krätschmer, W.; Nachtigall, K. In Polycyclic Aromatic Hydrocarbons and Astrophysics; Lèger, A., et al., Eds.; Reidel: Dordrecht, 1987.
7. Cermak, I.; Monninger, G.; Krätschmer, W. Advances in Molecular Structure Research; JA1 Press, 1997; Vol. 3, pp 117-146.
8. Bollick, E. A.; Ramsey, D. A. J. Chem. Phys. 1958, 29, 1418; Astrophys. J. 1963, 137, 84.
9. Bollick, E. A.; Ramsey, D. A. J. Chem. Phys. 1958, 29, 1418; Astrophys. J. 1963, 137, 84.
10. Hinkle, K. H.; Keady, J. J.; Bernath, P. F. Science 1988, 241, 1319 and references therein.
11. Celii, F. G.; Butler, J. E. Annu. Rev. Phys. Chem. 1991, 42, 643 and references therein. Levy Guyer, R.; Koshland. D. E., Jr. Science 1990, 250, 1640.
12. Celii, F. G.; Butler, J. E. Annu. Rev. Phys. Chem. 1991, 42, 643 and references therein. Levy Guyer, R.; Koshland. D. E., Jr. Science 1990, 250, 1640.
13. ZFI Mitteilungen, nr. 134: Beiträge zur Clusterforschung, Academie der Wissenschaften der DDR, September 1987.
14. Curl, R. F. Rev. Mod. Phys. 1997, 69, 691.
15. Kroto, H. Rev. Mod. Phys. 1997, 69, 703.
16. Smalley, R. F. Rev. Mod. Phys. 1997, 69, 723.
17. Dresselhaus, M. S.; Dresselhaus, G.; Eklund, P. C. Science of Fullerenes and Carbon Nanotubes; Academic Press: New York, 1996.
18. Hare, J. P.; Hsu, W. K.; Kroto, H. W.; Lappas, A.; Prassides, K.; Terrones, M.; Walton, D. R. M. Chem. Mater. 1996, 8, 6.
19. Edwards, J. B. Combustion: Formation and Emission of Trace Species; Ann Arbor Science: Ann Arbor, MI, 1974.
20. Raghavachari, K.; Binkley, J. S. J. Chem. Phys. 1987, 87, 2191.
21. Martin, J. M. L.; El-Yazal, J.; François, J. P. Chem. Phys. Lett. 1995, 242, 570; 1996, 252, 9.
22. Martin, J. M. L.; El-Yazal, J.; François, J. P. Chem. Phys. Lett. 1995, 242, 570; 1996, 252, 9.
23. Brown, W. L.; Freeman, R. R.; Raghavachari, K.; Schlüter, M. Science 1987, 235, 860.
24. Radi, P. P.; von Helden, G.; Hsu, M. T.; Kemper, P. R., Bowers, M. T. Int. J. Mass Spectrom. Ion Processes 1991, 109, 49. von Helden, G.; Hsu, M. T.; Gotts, N. G.; Bowers, M. T. J. Phys. Chem. 1993, 97, 8182.
25. Radi, P. P.; von Helden, G.; Hsu, M. T.; Kemper, P. R., Bowers, M. T. Int. J. Mass Spectrom. Ion Processes 1991, 109, 49. von Helden, G.; Hsu, M. T.; Gotts, N. G.; Bowers, M. T. J. Phys. Chem. 1993, 97, 8182.
26. Kemper, P. R.; Bowers, M. T. J. Phys. Chem. 1991, 95, 5134.
27. von Helden, G.; Gotts, N. G.; Palke, W. E.; Bowers, M. T. Int. J. Mass Spectrom. Ion Processes 1994, 138, 33. von Helden, G.; Gotts, N. G.; Bowers, M. T. Chem. Phys. Lett. 1993, 212, 24.
28. von Helden, G.; Gotts, N. G.; Palke, W. E.; Bowers, M. T. Int. J. Mass Spectrom. Ion Processes 1994, 138, 33. von Helden, G.; Gotts, N. G.; Bowers, M. T. Chem. Phys. Lett. 1993, 212, 24.
29. Kroto, H. W.; Walton, D. R. M. The Fullerenes. New Horizons for the Chemistry, Physics and Astrophysics of Carbon; Cambridge University Press: New York, 1993.
30. (a) Peierls, R. E. Quantum Theory of Solids; Clarendon Press: Oxford, 1955.
31. (b) Walatka, V. V.; Labes, M. M.; Perlstein, J. H. Phys. Rev. Lett. 1973, 31, 1139.
32. (c) Greene, L.; Street, G. B.; Suter, L. J. Phys. Rev. Lett. 1977, 38, 1305.
33. Harris, D. C.; Bertolucci, M. D. Symmetry and Spectroscopy; Dover Publications: New York, 1989.
34. Vala, M.; Chandrasekhar, T. M.; Szczepanski, J.; Pellow, R. J. Mol. Struct. 1990, 222, 209.
35. Parr, R. G.; Wang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
36. Raghavachari, K.; Trucks, G. W.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1989, 157, 479.
37. Hample, C.; Peterson, K.; Werner, H. J. Chem. Phys. Lett. 1992, 190, 1.
38. Lee, J. T.; Scuseria, E. G. Achieving Chemical Accuracy with Coupled-Cluster Theory. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer: Dordrecht, 1995.
39. Andersson, K.; Malmqvist, P-Å.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.
40. Martin J. M. L.; El-Yazal, J.; François, J.-P. Mol. Phys. 1995, 86, 1437.
41. Becke, A. D. J. Chem, Phys. 1993, 98, 5648.
42. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37B, 785.
43. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eschrig, H., Eds.; Akademic Verlag: Berlin, 1991. Perdew, J. P. Physica 1991, B172, 1.
44. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eschrig, H., Eds.; Akademic Verlag: Berlin, 1991. Perdew, J. P. Physica 1991, B172, 1.
45. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
46. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, revision B.1; Gaussian, Inc.: Pittsburgh, PA, 1995.
47. MOLPRO 94 is an ab initio MO package by Werner, H.-J.; Knowles, P. J. with contributions from Almlöf, J.; Amos, R. D.; Deegan, M. J. O.; Elbert, S. T.; Hampel, C.; Meyer, W.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R. (University of Birmingham, 1996).
48. Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bemholdt, D. E.; Bartlett, R. J. ACES II, an ab initio program system; Quantum Theory Project, University of Florida: Gainesville, FL, 1992. This package includes: Almlöf, J.; Taylor, P. R. MOLECULE, a vectorized Gaussian integral program. Helgaker, T.; Jørgensen, P.; Jensen, H. J. A.; Olsen, J.; Taylor P. R. ABACUS, a Gaussian integral derivative and molecular properties program. See also: Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bernholdt, D. E.; Bartlett, R. J. Int. J. Quantum Chem. Symp. 1992, 26, 879.
49. Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bemholdt, D. E.; Bartlett, R. J. ACES II, an ab initio program system; Quantum Theory Project, University of Florida: Gainesville, FL, 1992. This package includes: Almlöf, J.; Taylor, P. R. MOLECULE, a vectorized Gaussian integral program. Helgaker, T.; Jørgensen, P.; Jensen, H. J. A.; Olsen, J.; Taylor P. R. ABACUS, a Gaussian integral derivative and molecular properties program. See also: Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bernholdt, D. E.; Bartlett, R. J. Int. J. Quantum Chem. Symp. 1992, 26, 879.
50. Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bemholdt, D. E.; Bartlett, R. J. ACES II, an ab initio program system; Quantum Theory Project, University of Florida: Gainesville, FL, 1992. This package includes: Almlöf, J.; Taylor, P. R. MOLECULE, a vectorized Gaussian integral program. Helgaker, T.; Jørgensen, P.; Jensen, H. J. A.; Olsen, J.; Taylor P. R. ABACUS, a Gaussian integral derivative and molecular properties program. See also: Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bernholdt, D. E.; Bartlett, R. J. Int. J. Quantum Chem. Symp. 1992, 26, 879.
51. Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bemholdt, D. E.; Bartlett, R. J. ACES II, an ab initio program system; Quantum Theory Project, University of Florida: Gainesville, FL, 1992. This package includes: Almlöf, J.; Taylor, P. R. MOLECULE, a vectorized Gaussian integral program. Helgaker, T.; Jørgensen, P.; Jensen, H. J. A.; Olsen, J.; Taylor P. R. ABACUS, a Gaussian integral derivative and molecular properties program. See also: Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bernholdt, D. E.; Bartlett, R. J. Int. J. Quantum Chem. Symp. 1992, 26, 879.
52. Giuffreda, M. G. Unpublished results.
53. March, J. Advanced Organic Chemistry; Wiley & Sons: New York, 1985.
54. André, J.-M.; Delhalle, J.; Brédas, J.-L Quantum Chemistry Aided of Organic Polymers; World Scientific Lecture and Course Notes in Chemistry 2; World Scientific Publishing: River Edge, NJ, 1991.
55. Jahn, H. A.; Teller, E. Proc. R. Soc. 1937, A161, 220.
56. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
57. Becke, A. D. J. Chem. Phys. 1988, 88, 2547.
58. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
59. Godbout, N.; Salahub, D. R.; Andzelm, J. W.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
60. Herzberg, G. Molecular Spectra and Molecular Structure. Infrared and Raman spectra of polyatomic molecules; van Nostrand Reinhold: New York, 1945. Kroto, H. W. Molecular Rotation Spectra; Dover Publications: New York, 1992.
61. Herzberg, G. Molecular Spectra and Molecular Structure. Infrared and Raman spectra of polyatomic molecules; van Nostrand Reinhold: New York, 1945. Kroto, H. W. Molecular Rotation Spectra; Dover Publications: New York, 1992.
62. Zare, R. N. Angular Momentum; J. Wiley: New York, 1988.
63. Kemper, P. R.; Bowers, M. T. J. Am. Chem. Soc. 1990, 112, 3231.
64. Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem. Symp. 1989, 23, 199.
65. Martin, J. M. L.; Lee, T. J.; Scuseria, G. E.; Taylor, P. R. J. Chem. Phys. 1997, 9, 6549.
66. (a) André, J.-M. In Large Finite Systems; Jortner, J., et al., Eds.; D Reidel: Dordrecht; 1997; p 277.
67. (b) Deleuze, M.; Delhalle, J.; Pickup, B. T. Theor. Chim. Acta 1992, 82, 309.
68. Szczepanski, J.; Ekern, S.; Chapo, C.; Vala, M. Chem. Phys. 1996, 211, 359.
69. Szczepanski, J.; Ekern, S.; Vala, M. J. Phys. Chem. A 1997, 101, 1941.
70. Szczepanski, J.; Ekern, S.; Vala, M. J. Phys. Chem. 1995, 99, 8002.
71. Drowart, J.; Burns, R. P.; Demaria, G.; Inghram, M. G. J. Chem. Phys. 1959, 31, 1131.
72. Dideler, V. H.; Reese, R. M.; Franklin, J. L. J. Am. Chem. Soc. 1961, 93, 1813.
73. Bach, S. B. H.; Eyler, J. R. J. Chem. Phys. 1990, 92, 358.
74. (a) Deleuze, M.; Delhalle, J.; Pickup, B. T.; Calais, J.-L. Phys. Rev. B 1992, 46, 15668.
75. (b) Deleuze, M.; Delhalle, J.; Pickup, B. T.; Calais, J.-L. Adv. Quantum Chem. 1995, 26, 35.
76. (c) Deleuze, M.; Scheller, M. K.; Cederbaum, L. S. J. Chem. Phys. 1995, 103, 3578.
77. (d) Deleuze, M.; Cederbaum, L. S. Phys. Rev. B 1996, 53, 13326.
78. (e) Deleuze, M.; Cederbaum, L. S. J. Chem. Phys. 1996, 105, 7583.
79. (f) Deleuze, M.; Cederbaum, L. S. Adv. Quantum Chem., in press.
80. (a) Cederbaum, L. S.; von Niessen, W. Chem. Phys. Lett. 1974, 24, 263.
81. (b) Cederbaum, L. S. Chem. Phys. Lett. 1974, 25, 562.
82. Cederbaum, L. S.; Domcke, W.; Schirmer, J.; von Niessen, W. Phys. Scrip. 1980, 21, 481.
83. Koopmans, T. Phys. (Utr.) 1933,1, 104
84. Ortiz, J. V.; Zakrzewski, V. G. J. Chem. Phys. 1994, 100, 6614.
85. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Macmillan: New York, 1982.
86. n (n = 3, 5, 7, 9) chains. Submitted,
87. n (n = 4-10) rings. To be submitted.