Ground state of Co(N2)+

Journal of Physical Chemistry

Volumn 100, Issue 15, 1996, Pages 6088-6092

  Heinemann, Christoph ^a   Schwarz, Joseph ^a   Schwarz, Helmut ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; ELECTRON ENERGY LEVELS; NITRIDES; PHYSICAL CHEMISTRY;

COBALT DINITRIDES; ELECTROSTATIC POTENTIALS; GROUND STATES; POTENTIAL ENERGY SURFACES;

COBALT COMPOUNDS;

EID: 0030123813     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952653l     Document Type: Article

References (84)

1. (a) Kemper, P. R.; Hsu, M.-T.; Bowers, M. T. J. Phys. Cliem. 1991, 95, 10600.
2. (b) von Helden, G.; Kemper, P.; Bowers, M. T. J. Cliem. Phys. 1992, 96, 6591.
3. Partridge, H.; Bauschlicher, Jr., C. W.; Langhoff, S. R. y. Phys. Chem. 1992, 96, 5350.
4. Partridge, H.; Bauschlicher, Jr., C. W. y. Phys. Chem. 1994, 98, 2301.
5. (e) Asher, R. L.; Bellert, D.; Buthelezi, T.; Brucat, P. J. Chem. Phys. Lett. 1994,227, 277.
6. (f) Asher, R. L.; Bellert, D.; Buthelezi, T.; Brucat, P. J. Chem. Phys. Lett. 1994, 22S, 599.
7. (g) Asher, R. L.; Bellert, D.; Buthelezi, T.; Lewis/V.; Brucat, P. J. Chem. Phys. Lett. 1995, 234, 113.
8. (h) Asher, R. L.; Bellert, D.; Buthelezi, T.; Lessen, D.; Brucat, P. J. Chem. Phys. Lett. 1995,234, 119.
9. Heinemann, C.; Schwarz, J.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 103, 4551.
10. +rare gas complexes, see: Pilerim, J. S.; Yeh, C. S.; Berry, K. R.; Duncan, M. A. y. Chem. Phys. 1994, 100, 7945.
11. (k) Bauschlicher, Jr., C. W.; Partridse, H. Chem. Phys. Lett. 1995, 239,241.
12. Scurlock, C. T.; Pilgrim, J. S.; Duncan, M. A. j. Chem. Phys. 1995, 103, 3293.
13. (a) Kemper, P. R.; Bushnell, J.; von Helden, G.; Bowers, M. T. y. Phys. Chem. 1993, 97, 52.
14. (b) Bauschlicher, Jr., C. W.; Partridse, H.; Langhoff, S. R. J. Phys. Chem. 1992, 96, 2475.
15. Maitre, P.; Bauschlicher, Jr., C. W. y. Pln-s. Chem. 1993, 97, 11912.
16. Bauschlicher, Jr., C. W.; Maitre, P. y. Phys. Chem. 1995, 99, 3444.
17. (a) Kemper, P. R.; Bushnell, J.; van Koppen,- P. A. M.; Bowers, M. T. y. Phys. Chem. 1993, 97, 1810.
18. (b) Perry, J. K.; Ohanessian, G.; Goddard, W. A. y. Phys. Chem. 1993, 97, 5238.
19. Haynes, C. L.; Armentrout, P. B.; Perry, J. K.; Goddard, W. A. y. Phys. Chem. 1995, 99, 6340.
20. Haynes, C. L.; Chen, Y. M.; Armentrout, P. B. y. Phys. Chem. 1995, 99,9110.
21. (a) Lessen, D. E.; Asher, R. L.; Brucat, P. J. J. Chem. Phys. 1991, 95, 1414.
22. (b) Asher, R. L.; Bellert, D.; Buthelezi, T.; Brucat, P. J. Chem. Phys. Lett. 1994, 227, 623.
23. Schwarz, J.; Schwarz, H. OrganomeiatUcs 1994, 13, 1518.
24. Asher, R. L.; Bellert, D.; Buthelezi, T.; Weerasekeera, G.; Brucat, P. J. Chem. Phys. Lett. 1994, 22S, 390.
25. +, see: Yeh, C. S.; Willey, K. F.; Robbins, D. L.; Pilgrim, J. S.; Duncan, M. A. J. Chem. Phys. 1993, 9S, 1867.
26. (f) Dine, L. N.; Youns, M. A.; Kleiber, P. D.; Stwalley, W. C. Chem. Phys. Lett. 1993, 2/2, 499.
27. (g) Sodupe, M.; Bauschlicher, Jr., C. W.; Partridae, H. Chem. Phys. Lett. 1992, 192, 185.
28. (a) Bellert, D.; Buthelezi, T.; Lewis, V.; Dezfulian, K.; Brucat, P. J. Chem. Phys. Lett. 1995, 240, 495.
29. (b) Heinemann, C.; Schwarz, J.; Schwarz, H. Chem. Phys. Lett. 1995, 247, 611.
30. Bellert, D.; Buthelezi, T.; Lewis, V.; Dezfulian, K.; Brucat, P. J. Chem. Phys. Lett. 1995, 247, 614.
31. Hidai, M.; Mizobe, Y. Chem. Rev. 1995, 95, 1115.
32. (a) Irikura, K. K.; Beauchamp, J. L. J. Phys. Chem. 1991,95, 8344.
33. (b) Wesendrup, R.; Schröder, D.; Schwarz, H. Angew. Chem. 1994, 195, 1232; Angew. Chem., Int. Ed. Engl. 1994, 33, 1174.
34. van Koppen, P. A. M.; Kemper, P. R.; Bushnell, J.; Bowers, M. T. J. Am. Cliem. Soc. 1995, 117, 2098.
35. Heinemann, C.; Wesendrup, R.; Schwarz, H. Chem. Phys. Lett. 1995, 239, 75.
36. (e) For a recent review on methane chemistry, see: Crabtree, R. H. Chem. Rei: 1995, 95, 987.
37. (a) Behr, A. Carbon Dioxide Activation by Metal Compounds; VCH Publishers: Weinheim, 1988.
38. (b) Heinemann, C.; Schwarz, H. Chem. Eur. J. 1995, 1, 7.
39. Sievers, M. R.; Armentrout, P. B. J. Chem. Phys. 1995, 102, 754.
40. Wesendrup, R.; Schwarz, H. Angeu: Chem., tut. Ed. Engl. 1995, 34, 2033.
41. (e) Leitner, W. Coord. Chem. Rev., in press.
42. + species: Lessen, D. E.; Asher, R. L.; Brucat, P. J. Chem. Phys. Lett. 1991, /77, 380.
43. (b) Reference 2b.
44. Asher, R. L.; Bellert, D.; Buthelezi, T.; Brucat, P. J. J. Phys. Chem. 1995, 99, 1068.
45. Schwarz, J.; Heinemann, C.; Schwarz, H. J. Phys. Chem. 1995, 99, 11405.
46. (e) Khan, F. A.; Steele, D. L.; Armentrout, P. B. y. Phys. Chem. 1995, 99, 7819.
47. + complexes in the gas phase, see: Baranov, V. I.; Jahavery, G.; Bohme, D. K. Chem. Phys. Lett. 1995,239, 339.
48. (g) Gatlin, C. L.; Turecek, F.; Vaisar, T. J. Mass Spectrom. 1995, JO, 775.
49. +, see: Robbins, D. L.; Brock, L. R.; Pilgrim, J. S.; Duncan, M. A. J. Chem. Phys. 1995,102, 1481.
50. Maitre, P.; Bauschlicher, Jr., C. W. Chem. Phys. Lett. 1994, 225, 467.
51. (j) Brock, L. R.; Duncan, M. A. y. Chem. Phys. 1995, 102, 9498.
52. (a) Bauschlicher, Jr., C. W.; Pettersson, L. G. M.; Siegbahn, P. E. M. y. Chem. Pins. 1987, 87, 2129.
53. (b) Fryzuk, M. D.; Haddad, T. S.; Mylvaganam, M.; McConville, D. H.; Rettig, S. J. J. Am. Cliem. Soc. 1993, 115, 2782.
54. Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1993, 115, 6908.
55. Thompson, C. A.; Andrews, L.; Davy, R. D. J. Phys. Chem. 1995, 99, 7913.
56. (a) Eller, K.; Schwarz, H. Int. J. Mass Spectrom. Ion Processes 1989, 93, 243.
57. (b) Eller, K.; Zummack, W.; Schwarz, H. J. Am. Chem. Soc. 1990, 112, 621.
58. Forbes, R. A.; Laukien, F. H.; Wronka, J. J. Int. J. Mass Spectrom. Ion Processes 1988, 83, 23.
59. Recent reviews: (a) Bartlett, R. J. J. Phys. Cliem. 1989,89, 1697.
60. (b) Bartlett, R. J.; Stanton, J. F. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Ed.; VCH: New York, 1994; Vol. 5.
61. Taylor, P. R. Lecture Notes on Quantum Chemistry II; Lecture Notes in Chemistry Vol. 64; Springer: Berlin, 1995.
62. (a) Knowles, P. J.; Hampel, C.; Wemer, H.-J. J. Chem. Phys. 1993, 99, 5219.
63. (a) Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
64. (b) Deegan, M. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321.
65. (a) Wemer, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803.
66. (b) Knowles, P. J.; Wemer, H.-J. Chem. Phys. Lett. 1988, 145, 514.
67. (a) Widmark, P.-O.; Perrson, B. J.; Roos, B. O. Theor. Chim. Acta 1991, 79,419.
68. (b) Pou-Amerigo, R.; Merchan, M.; Widmark, P.-O.; Roos, B. O. Manuscript in preparation.
69. Almlöf, J.; Taylor, P. R. J. Chem. Phys. 1987, 56, 4070.
70. Herzberg, G. Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules; Krieger (reprint edition): Malabar, FL, 1989.
71. These calculations were done with the MOLCAS-3 software: Anderson, K.; Blomberg, M. R. A.; Falscher, M. P.; Kellö, V.; Lindh, R.; Malmquist, P.-A.; Noga, J.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Siegbahn, P. E. M.; Urban, M.; Widmark, P. O. University of Lund, Sweden, 1994.
72. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor.
73. GAUSSIAN 94, Revision B3: 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.; Pens, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Anders, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN Inc., Pittsburgh, PA, 1995.
74. Wächters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
75. Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
76. +, 11%.
77. e(N-N) = 2.120 bohr (free N2, 2.102 bohr).
78. e (as defined in Table 1) = 3.784 bohr; RC(N-N) = 2.088 bohr (free N2, 2.102 bohr).
79. 2 states are identical and the latter is 0.5 kcal/mol higher in energy.
80. Moore, C. E. Atomic Energy Levels; National Standard Reference Data Series NSRDS-NBS 35; National Bureau of Standards: Washington, DC, 1971.
81. Lefebvre-Brion, H.; Field, R. W. Perturbations in the Spectra of Diatomic Molecules, Academic Press: Orlando, FL, 1986.
82. For the evaluation of core correlation effects, the uncontracted (21sl5plOd6f4g) Co basis, augmented by each one steep f- and g-type function (Of = 32.101, ttr = 18.155) was used, in order to provide the proper core correlating functions.
83. Individual contributions of +0.4, +0.8, and +0.6 kcal/mol for the translation, rotational, and vibrational entropy changes, respectively.
84. 4 do not contribute to the considered thermodynamic quantities.