Electronic structure and bonding of cobalt monoxide, CoO, and its ions CoO + and CoO -: An ab initio study

Journal of Physical Chemistry A

Volumn 116, Issue 25, 2012, Pages 6935-6949

  Sakellaris, Constantine N ^a   Mavridis, Aristides ^a  

^a UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; BASIS SETS; BOUND STATE; COUPLED-CLUSTER METHODS; DIATOMIC SPECIES; LOW-LYING STATE; MULLIKEN CHARGES; MULTI REFERENCE; POTENTIAL ENERGY CURVES; SCALAR-RELATIVISTIC EFFECTS; SPECTROSCOPIC PARAMETERS; SPIN-ORBIT COUPLING CONSTANTS;

CHARGE TRANSFER; COBALT; CORE LEVELS; ELECTRONIC STRUCTURE;

COBALT COMPOUNDS;

EID: 84862839611     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp303906s     Document Type: Article

References (67)

1. Miliordos, E; Mavridis, A. J. Phys. Chem. A 2007, 111, 1953
2. Miliordos, E; Mavridis, A. J. Phys. Chem. A 2010, 114, 8536
3. Sakellaris, C. N.; Miliordos, E; Mavridis, A. J. Chem. Phys. 2011, 134, 234308
4. Merer, A. J. Annu. Rev. Phys. Chem. 1989, 40, 407
5. Harrison, J. F. Chem. Rev. 2000, 100, 679 and references therein.
6. Gong, Y; Zhou, M.; Andrews, L. Chem. Rev. 2009, 109, 6765
7. Rosen, B. Nature 1945, 156, 570
8. Grimley, R. T.; Burns, R. P.; Inghram, M. G. J. Chem. Phys. 1966, 45, 4158
9. DeVore, T. C.; Gallaher, T. N. J. Chem. Phys. 1979, 71, 474
10. Green, D. W.; Reedy, G. T.; Kay, J. G. J. Mol. Spectrosc. 1979, 78, 257
11. Adam, A. G.; Azuma, Y.; Barry, J. A.; Huang, G.; Lyne, M. P. J.; Merer, A. J.; Schröder, J. O. J. Chem. Phys. 1987, 86, 5231
12. Fisher, E. R.; Elkind, J. L.; Clemmer, D. E.; Georgiadis, R.; Loh, S. K.; Aristov, N.; Sunderlin, L. S.; Armentrout, P. B. J. Chem. Phys. 1990, 93, 2676
13. Fisher, E. R.; Armentrout, P. B. J. Phys. Chem. 1990, 94, 1674
14. Ram, R. S.; Jarman, C. N.; Bernath, P. F. J. Mol. Spectrosc. 1993, 160, 574
15. Clouthier, D. J.; Huang, G.; Merer, A. J.; Friedman-Hill, E. J. J. Chem. Phys. 1993, 99, 6336
16. Barnes, M.; Clouthier, D. J.; Hajigeorgiou, P. G.; Huang, G.; Kingston, C. T.; Merer, A. J.; Metha, G. F.; Peers, J. R. D.; Rixon, S. J. J. Mol. Spectrosc. 1997, 186, 374
17. Li, X.; Wang, L.-S. J. Chem. Phys. 1999, 111, 8389
18. Namiki, K. C.; Saito, S. J. Chem. Phys. 2001, 114, 9390
19. Danset, D; Manceron, L. J. Phys. Chem. A 2003, 107, 11324
20. Liu, F; Li, F.-X.; Armentrout, P. B. J. Chem. Phys. 2005, 123, 064304
21. McLamarrah, S. K.; Sheridan, P. M.; Ziurys, L. M. Chem. Phys. Lett. 2005, 414, 301
22. Guo, J; Wang, T.; Zhang, Z.; Chen, C.; Chen, Y. J. Mol. Spectrosc. 2006, 240, 45
23. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 2123
24. Bauschlicher, C. W., Jr.; Maitre, P. Theor. Chim. Acta 1995, 90, 189
25. Baranowska, A; Siedlecka, M.; Sadlej, A. J. Theor. Chem. Acc. 2007, 118, 959
26. Piechota, J; Suffczyński, M. Phys. Rev. A: At. Mol. Opt. Phys. 1993, 48, 2679
27. Gutsev, G. L.; Rao, B. K.; Jena, P. J. Phys. Chem. A 2000, 104, 5374
28. Bridgeman, A. J.; Rothery, J. J. Chem. Soc., Dalton Trans. 2000, 211
29. Uzunova, E. L.; Nikolov, G., St; Mikosch, H. J. Phys. Chem. A 2002, 106, 4104
30. Gutsev, G. L.; Andrews, L.; Bauschlicher, C. W., Jr. Theor. Chem. Acc. 2003, 109, 298
31. Dai, B; Deng, K.; Yang, J.; Zhu, Q. J. Chem. Phys. 2003, 118, 9608
32. Uzunova, E. L.; Nikolov, G. St.; Mikosch, H. ChemPhysChem 2004, 5, 192
33. Jensen, K. P.; Roos, B. O.; Ryde, U. J. Chem. Phys. 2007, 126, 014103
34. Uzunova, E. L.; Mikosch, H.; Nikolov, G. St. J. Chem. Phys. 2008, 128, 094307
35. Liu, L.; Zhao, R.-N.; Han, J.-G.; Liu, F.-Y.; Pan, G.-Q.; Sheng, L.-S. J. Phys. Chem. A 2009, 113, 360
36. Kamariotis, A; Hayes, T.; Bellert, D.; Brucat, P. J. Chem. Phys. Lett. 2000, 316, 60
37. Carter, E. A.; Goddard, W., III J. Phys. Chem. 1988, 92, 2109
38. Sodupe, M; Branchadell, V.; Rosi, M.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1997, 101, 7854
39. Nakao, Y; Hirao, K.; Taketsugu, T. J. Chem. Phys. 2001, 114, 5216
40. Fiedler, A; Schröder, D.; Shaik, S.; Schwarz, H. J. Am. Chem. Soc. 1994, 116, 10734
41. Balabanov, N. B.; Peterson, K. A. J. Chem. Phys. 2005, 123, 064107
42. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
43. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796
44. Raghavachari, K; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479
45. Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718
46. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219
47. ibid 2000, 112, 3106E.
48. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803
49. Knowles, P. J.; Werner, H-J. Chem. Phys. Lett. 1988, 145, 514
50. Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89
51. Hess, B. A. Phys. Rev. A: At. Mol. Opt. Phys. 1985, 32, 756
52. ibid. 1986, 33, 3742.
53. Jansen, H. B.; Ross, P. Chem. Phys. Lett. 1969, 3, 140
54. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
55. Langhoff, S. R.; Davidson, E. R. Int. J. Quantum Chem. 1974, 8, 61
56. Davidson, E. R.; Silver, D. W. Chem. Phys. Lett. 1977, 52, 403
57. Gdanitz, R. J.; Ahlirichs, R. Chem. Phys. Lett. 1988, 143, 413
58. Werner, H-J.; Knowles, P. J. Theor. Chim. Acta 1990, 78, 175
59. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Mitrushenkov, A.; Rauhut, G.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hetzer, G.; Hrenar, T.; Knizia, G.; Köppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pflüger, K.; Pitzer, R.; Reiher, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M.; Wolf, A. MOLPRO, version 2006.1, a package of ab initio programs; see http://www.molpro.net.
60. Ralchenko, Yu.; Kramida, A. E.; Reader, J. NIST ASD Team (2010). NIST Atomic Spectra Database (version 4.0), [Online]. Available at: http://physics.nist.gov/asd. National Institute of Standards and Technology: Gaithersburg, MD.
61. Bunge, C. E.; Barrientos, J. A.; Bunge, A. V. At. Data Nucl. Data Tables 1993, 53, 113
62. Tzeli, D; Mavridis, A. J. Chem. Phys. 2003, 118, 4984
63. ibid. 2010, 132, 194312.
64. Herschbach, D. R.; Laurie, W. V. J. Chem. Phys. 1961, 35, 458
65. Blondel, O; Chaibi, W.; Delsart, C.; Drag, C.; Goldfarb, F.; Kröger, S. Eur. Phys. J. D 2005, 33, 335
66. Ramond, T. M.; Davico, G. E.; Hellberg, F.; Svedberg, F.; Salén, P.; Söderqvist, P; Lineberger, W. C. J. Mol. Spectrosc. 2002, 216, 1
67. Polak, M. L.; Gilles, M. K.; Ho, J.; Lineberger, W. C. J. Phys. Chem. 1991, 95, 3460