Investigating the nature of noble gas-copper bonds by the quantum theory of atoms in molecules

Journal of Physical Chemistry A

Volumn 114, Issue 15, 2010, Pages 5222-5229

  Rodrigues, Eduardo F F ^a   De Sá, Eduardo L ^a   Haiduke, Roberto L A ^b  

^a FEDERAL UNIVERSITY OF PARANÁ   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC DIPOLE; BASIS SETS; COPPER BONDS; COUPLED-CLUSTER METHODS; DISSOCIATION ENERGIES; ELECTRONIC CHARGES; LINEAR RELATION; NOBLE GAS; QUADRUPOLE MOMENTS; QUANTUM THEORY OF ATOMS IN MOLECULES; SIMPLE MODEL; VAN DER WAALS BONDS;

ARGON; ATOMS; BROMINE; CHLORINE; CHLORINE COMPOUNDS; COPPER; COPPER COMPOUNDS; FLUORINE; KRYPTON; NEON; QUANTUM COMPUTERS; QUANTUM THEORY; VAN DER WAALS FORCES; XENON;

INERT GASES;

EID: 77951129489     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1011439     Document Type: Article

References (48)

1. Bartlett, N. Proc. Chem. Soc. 1962, 218
2. Michaud, J. M.; Cooke, S. A.; Gerry, M. C. L. Inorg. Chem. 2004, 43, 3871-3881
3. Michaud, J. M.; Gerry, M. C. L. J. Am. Chem. Soc. 2006, 128, 7613-7621
4. Bader, R. F. W. Acc. Chem. Res. 1985, 18, 9-15
5. Bader, R. F. W. Atoms in Molecules: a Quantum Theory; Clarendon Press: Oxford, U.K., 1990.
6. Haiduke, R. L. A.; Bruns, R. E. J. Phys. Chem. A 2005, 109, 2680-2688
7. Nakazato, D. T. I.; de Sá, E. L.; Haiduke, R. L. A. Int. J. Quantum Chem. DOI: 10.1002/qua.22296.
8. Haiduke, R. L. A.; Martins Filho, H. P.; da Silva, A. B. F. Chem. Phys. 2008, 348, 89-96
9. Belpassi, L.; Infante, I.; Tarantelli, F.; Visscher, L. J. Am. Chem. Soc. 2008, 130, 1048-1060
10. 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.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; 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, D. J.; 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 D.02; Gaussian, Inc.: Wallingford, CT, 2004.
11. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023
12. Woon, D. E.; Dunning, T. H., Jr. To be published.
13. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358-1371
14. Balabanov, N. B.; Peterson, K. A. J. Chem. Phys. 2005, 123 064107
15. Wilson, A. K.; Woon, D. E.; Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 1999, 110, 7667-7676
16. Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. J. Chem. Phys. 2003, 119, 11113-11123
17. Feller, D. J. Comput. Chem. 1996, 17, 1571-1586
18. Schuchardt, K. L.; Didier, B. T.; Elsethagen, T.; Sun, L.; Gurumoorthi, V.; Chase, J.; Li, J.; Windus, T. L. J. Chem. Inf. Model. 2007, 47, 1045-1052
19. MORPHY98, a program written by P. L. A. Popelier with a contribution from R. G. A. Bone, UMIST, Manchester, England, EU (1998).
20. Cioslowski, J.; Piskorz, P.; Rez, P. J. Chem. Phys. 1997, 106, 3607-3612
21. Cioslowski, J.; Stefanov, B. B. J. Chem. Phys. 1996, 105, 8741-8747
22. Cioslowski, J. Mol. Phys. 1996, 88, 621-629
23. Cioslowski, J.; Piskorz, P. Chem. Phys. Lett. 1996, 255, 315-319
24. Cioslowski, J.; Stefanov, B. B. Chem. Phys. Lett. 1996, 256, 449-453
25. Cioslowski, J.; Stefanov, B. B. Mol. Phys. 1995, 84, 707-716
26. Stefanov, B. B.; Cioslowski, J. J. Comput. Chem. 1995, 16, 1394-1404
27. Cioslowski, J.; Nanayakkara, A. Chem. Phys. Lett. 1994, 219, 151-154
28. Cioslowski, J.; Nanayakkara, A.; Challacombe, M. Chem. Phys. Lett. 1993, 203, 137-142
29. Cioslowski, J. Chem. Phys. Lett. 1992, 194, 73-78
30. Cioslowski, J.; Mixon, S. T. J. Am. Chem. Soc. 1992, 114, 4382-4387
31. Cioslowski, J.; Surján, P. R. THEOCHEM 1992, 255, 9-33
32. Cioslowski, J.; Mixon, S. T. J. Am. Chem. Soc. 1991, 113, 4142-4145
33. Cioslowski, J. Int. J. Quantum Chem. 1990, S24, 15-28
34. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566
35. Simon, S.; Duran, M.; Dannenberg, J. J. J. Chem. Phys. 1996, 105, 11024-11031
36. Schaftenaar, G.; Noordik, J. H. J. Comput.-Aided Mol. Des. 2000, 14, 123-134
37. Mou, C.-H.; Witek, H. A. J. Chem. Phys. 2008, 129, 244310
38. Evans, C. J.; Gerry, M. C. L. J. Chem. Phys. 2000, 112, 9363-9374
39. Mizoguchi, A.; Endo, Y.; Ohshima, Y. J. Chem. Phys. 1998, 109, 10539-10542
40. Rice, S. A.; Klemperer, W. J. Chem. Phys. 1957, 27, 573-579
41. Cooke, S. A.; Gerry, M. C. L. J. Am. Chem. Soc. 2004, 126, 17000-17008
42. Lovallo, C. C.; Klobukowski, M. Chem. Phys. Lett. 2003, 368, 589-593
43. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833-1840 and 1841-1846
44. Mulliken, R. S. J. Chem. Phys. 1962, 36, 3428-3439
45. Glendening, D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.G (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001); http://www.chem.wisc.edu/-nbo5.
46. Rodrigues, E. F. F.; de Sá, E. L.; Haiduke, R. L. A. Int. J. Quantum Chem. 2008, 108, 2417-2427
47. Cortés-Guzmán, F.; Bader, R. F. W. Coord. Chem. Rev. 2005, 249, 633-662
48. Thomas, J. M.; Walker, N. R.; Cooke, S. A.; Gerry, M. C. L. J. Am. Chem. Soc. 2004, 126, 1235-1246