Bonding analysis of the [C2O4]2+ intermediate formed in the reaction of CO22+ with neutral CO2

Journal of Physical Chemistry A

Volumn 114, Issue 24, 2010, Pages 6681-6688

  Feixas, Ferran ^a,b   Ponec, Robert ^a   Fišer, Jiří ^c   Roithová, Jana ^c   Schröder, Detlef ^d   Price, Stephen D ^e  

^a INSTITUTE OF MATHEMATICS   (Czech Republic)

^b UNIVERSITY OF GIRONA   (Spain)

^c CHARLES UNIVERSITY   (Czech Republic)

^d INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^e UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING ANALYSIS; BONDING PATTERNS; CAS-SCF; DICATIONS; ENERGY DEPOSITIONS; EQUILIBRIUM GEOMETRIES; FERMI HOLES; GROUND ELECTRONIC STATE; MONOCATIONS; NEUTRAL MOLECULES; SINGLET GROUND STATE; THERMAL REACTIONS;

ELECTRONIC STATES; GROUND STATE;

REACTION INTERMEDIATES;

EID: 77953747999     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1020559     Document Type: Article

References (40)

1. Herman, Z. Phys. Essays 2000, 13, 480
2. Herman, Z. Int. Rev. Phys. Chem. 1996, 15, 299
3. Roithová, J.; Žabka, J.; Thissen, R.; Herman, Z. Phys. Chem. Chem. Phys. 2003, 5, 2988
4. Roithova , J.; Herman, Z.; Schröder, D.; Schwarz, H. Chem. - Eur. J. 2006, 12, 2465
5. Roithová, J.; Schröder, D. Phys. Chem. Chem. Phys. 2007, 9, 731
6. Franceschi, P.; Thissen, R.; Žabka, J.; Roithová, J.; Herman, Z.; Dutuit, O. Int. J. Mass Spectrom. 2003, 228, 507
7. Roithová, J.; Ricketts, C. L.; Schröder, D.; Price, S. D. Angew. Chem., Int. Ed. 2007, 46, 9316
8. Ricketts, C. L.; Schröder, D.; Roithová, J.; Schwarz, H.; Thissen, R.; Dutuit, O.; Žabka, J.; Herman, Z.; Price, S. D. Phys. Chem. Chem. Phys. 2008, 10, 5135
9. Žabka, J.;; Ricketts, C. L.;; Schröder, D.;; Roithová, J.;; Schwarz, H.;; Thissen, R.;; Dutuit, O.;; Price, S. D.;; Herman, Z. J. Phys. Chem. A, submitted for publication, 2010.
10. Parkes, M. A.; Lockyear, J. F.; Price, S. D.; Schröder, D.; Roithova, J.; Herman, Z. Phys. Chem. Chem. Phys. 2010, published online, DOI: 10.1039/b926049h.
11. Witasse, O.; Dutuit, O.; Lilensten, J.; Thissen, R.; Žabka, J.; Alcaraz, C.; Blelly, P. L.; Bougher, S. W.; Engel, S.; Andersen, L. H.; Seiersen, K. Geophys. Res. Lett. 2002, 29, 8
12. Hogreve, H. J. Phys. B: At., Mol. Opt. Phys. 1995, 28, L263
13. Polak, R.; Hochlaf, M.; Levinas, M.; Chambaud, G.; Rosmus, P. Spectrochim. Acta A 1999, 55, 447
14. Jalbout, A. F. Int. J. Quantum Chem. 2002, 86, 541
15. Hochlaf, M.; Bennett, F. R.; Chambaud, G.; Rosmus, P. J. Phys. B 1998, 31, 2163
16. Schröder, D.; Schalley, C. A.; Harvey, J. N.; Schwarz, H. Int. J. Mass Spectrom. 1999, 185/186/187, 25
17. Roithova , J.; Schwarz, H.; Schröder, D. Chem. - Eur. J. 2009, 15, 9995
18. 2+ dications formed upon CID. See also Mrázek, L.; Žabka, J.; Dolejšek, Z.; Herman, Z. Collect. Czech. Chem. Commun. 2003, 68, 178
19. Ponec, R.; Feixas, F. J. Phys. Chem. A 2009, 113, 5773
20. Žabka, J.; Ricketts, C. L.; SchrÖder, D.; Roithov , J.; Schwarz, H.; Thissen, R.; Dutuit, O.; Price, S. D.; Herman, Z. J. Phys. Chem. A, published online, DOI: 10.1021/jp1023795.
21. Ponec, R. J. Math. Chem. 1997, 21, 323
22. Ponec, R. J. Math. Chem. 1998, 23, 85
23. Ponec, R.; Duben, A. J. Comput. Chem. 1999, 20, 760
24. Ponec, R.; Roithová, J. Theor. Chem. Acc. 2001, 105, 383
25. Ponec, R.; Cooper, D. L.; Yuzhakov, G. Theor. Chem. Acc. 2004, 112, 419
26. Ponec, R.; Yuzhakov, G.; Carbó-Dorca, R. J. Comput. Chem. 2003, 24, 1829
27. Ponec, R.; Yuzhakov, G.; Gironés, X.; Frenking, G. Organometallics 2004, 23, 1790
28. Ponec, R.; Yuzhakov, G. Theor. Chem. Acc. 2007, 118, 791
29. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Clarendon Press: Oxford, 1994.
30. Cioslowski, J. Int. J. Quantum Chem. 1990, S24, 15
31. Ponec, R.; Cooper, D. L. Faraday Discuss. 2007, 135, 31
32. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
33. Keith, T. A. Program AIMAll, 1997-2010, (aim.tkgristmill.com).
34. Èížek, J. Adv. Chem. Phys. 1969, 14, 35
35. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
36. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259
37. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803
38. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514
39. MOLPRO 2006.1 is a package of ab initio programs written by Werner, H.-J.; Knowles, P. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. See http://www/molpro.net.
40. Liu, J. B.; Chen, W. W.; Hochlaf, M.; Qian, X. M.; Chang, C.; Ng, C. Y. J. Chem. Phys. 2003, 118, 149