Efficient computation of density-functional orbitally resolved reactivity indices

Journal of Physical Chemistry A

Volumn 108, Issue 50, 2004, Pages 11086-11091

  Mineva, Tzonka ^a,b   Heine, Thomas ^a  

^a INSTITUTE OF CATALYSIS   (Bulgaria)

^b DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CORRELATION METHODS; DERIVATIVES; HARDNESS; HYDROGEN SULFIDE; IONIZATION; NAPHTHALENE; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; TENSORS;

AROMATIC STABILIZATION; AROMATICITY; ELECTRON AFFINITY; ORBITALLY RESOLVED HARDNESS TENSOR (ORHT);

MOLECULAR DYNAMICS;

EID: 10944227484     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp048000z     Document Type: Article

References (45)

1. Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533.
2. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J. Chem. Phys. 1978, 68, 3801.
3. Parr, R. G.; Yang, W. T. Annu. Rev. Phys. Chem. 1996, 46, 701.
4. Chattaraj, P. K.; Maiti, B. J. Phys. Chem. A 2001, 105, 169.
5. Wilke, S.; Cohen, M. H.; Scheffler, M. Phys. Rev. Lett. 1996, 77, 1560.
6. Sabin, J. R.; Trickey, S. B.; Apell, S. P.; Oddershede, J. Int. J. Quantum Chem. 2000, 77, 358.
7. Pearson, R. G. Chemical Hardness: Applications from Molecules to Solids; Wiley-VCH: Weinheim, Germany, 1997.
8. Neshev, N.; Mineva, T.; Parvanov, V. Heterogeneous Catalysis, Proceedings of the 8th International Symposium on Heterogeneous Catalysis, Varna, Bulgaria, 1996; pp 67 and 79.
9. Köster, A. M.; Goursot, G. G. A.; Heine, T.; Salahub, D. R.; Vela, A. V.; Patchkovskii, S. NRC: Ottawa, Ontario, Canada, 2003.
10. Neshev, N.; Mineva, T. Metal-Ligand Interactions: Structures and Reactivity; Russo, N., Salahub, D. R., Eds.; Kluwer Dordrecht, The Netherlands, 1996; p 361.
11. Mineva, T.; Russo, N.; Sicilia, E.; Toscano, M. J. Chem. Soc., Faraday Trans. 1991, 93, 3309.
12. Mineva, T.; Sicilia, E.; Russo, N. J. Am. Chem. Soc. 1998, 120, 9053.
13. Sicilia, E.; Russo, N.; Mineva, T. J. Phys. Chem. A 2001, 105, 442.
14. Russo, N.; Toscano, M.; Grand, A.; Mineva, T. J. Phys. Chem. A 2000, 104, 4017.
15. Mineva, T.; Russo, N.; Sicilia, E.; Toscano, M. Theor. Chem. Acc. 1999, 101, 388.
16. Mineva, T.; Parvanov, V.; Petrov, I.; Neshev, N.; Russo, N. J. Phys. Chem. A 2001, 105, 1959.
17. Vedernikova, I.; Proynov, E.; Salahub, D.; Haemers, A. Int. J. Quantum Chem. 2000, 77, 161.
18. Vedernikova, I.; Salahub, D.; Proynov, E. THEOCHEM 2003, 663, 59.
19. Mineva, T.; Neshev, N.; Russo, N.; Sicilia, E.; Toscano, M. Adv. Quantum Chem. 1999, 33, 273.
20. Chermette, H. J. Comput. Chem. 1999, 20, 129.
21. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793.
22. De Proft, F.; Geerlings, P. Chem. Rev. 2001, 101, 1451.
23. Grigorov, M.; Weber, J.; Chermette, H.; Tronchet, J. M. J. Int. J. Quantum Chem. 1997, 61, 551.
24. Neshev, N. M.; Proynov E. I. Heterogeneous Catalysis, Proceedings of the 8th International Symposium on Heterogeneous Catalysis, Sofia, Bulgaria, 1987; part 1, p 342.
25. Neshev, N. M.; Proynov E. I. J. Mol. Catal. 1989, 54, 484.
26. Janak, J. F. Phys. Rev. B 1978, 18, 7165.
27. Slater, J. C. The Self-Consistent Field for Molecules and Solids; McGraw-Hill: New York; Vol. 4.
28. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
29. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
30. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
31. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
32. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
33. Garrat, P. Aromaticity; Wiley: NewYork, 1986.
34. Schleyer, P. v. R.; Jiao, H. Pure Appl. Chem. 1996, 68, 209.
35. Krygowski, T. M.; Cyranski, M. K.; Czarnocki, Z.; Haefelinger, G.; Katritzky, A. R. Tetrahedron 2000, 56, 1783.
36. Heine, T.; Sehleyer, P. v. R.; Corminboeuf, C.; Seifert, G.; Revialdne, R.; Weber, J. J. Phys. Chem. A 2003, 107, 6470.
37. Kiygowski, T. M.; Cyranski, M. K. Chem. Rev. 2001, 101, 1385.
38. Schleyer, P. v. R. Chem. Rev. 2001, 101, 1115.
39. Haddon, R. C.; Fukunaga, T. Tetrahedron Lett. 1980, 21, 1191.
40. Minsky, A.; Meyer, A. Y.; Rabinovitz, M. Tetrahedron 1985, 41, 785.
41. Aihara, J.-I. Phys. Chem. Chem. Phys. 1999, 1, 3193; 2000, 2, 3121.
42. Aihara, J.-I. Phys. Chem. Chem. Phys. 1999, 1, 3193; 2000, 2, 3121.
43. Bird, C. W. Tetrahedron 1997, 53, 3319.
44. Corminboeuf, C.; Heine, T.; Weber, J. Phys. Chem. Chem. Phys 2003, 5, 246.
45. Nalewajski, R. F. Struct. Bonding 1993, 80, 115.