Electron localization and delocalization in open-shell molecules

Journal of Computational Chemistry

Volumn 23, Issue 14, 2002, Pages 1347-1356

  Fradera, Xavier ^a   Solà, Miquel ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

Atoms in Molecules theory; Electron delocalization; Electron localization; Electron pair density; Non nuclear attractor; Open shell; Topological analysis

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; FREE RADICALS; MOLECULES; QUANTUM THEORY;

ATOMS IN MOLECULES THEORY; ELECTRON DELOCALIZATION; ELECTRON LOCALIZATION; ELECTRON PAIR STRUCTURE; INTERATOMIC DELOCALIZATION; OPEN SHELL MOLECULES;

ATOMIC PHYSICS;

EID: 0037110920     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10141     Document Type: Article

References (36)

1. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon: Oxford, 1990.
2. Fradera, X.; Austen, M. A.; Bader, R. F. W. J Phys Chem A 1999, 103, 304.
3. Lewis, G. N. J Am Chem Soc 1916, 38, 762.
4. (a) Poater, J.; Solà, M.; Duran, M.; Fradera, X. J Phys Chem A 2001, 105, 2052
5. (b) Poater, J.; Solà, M.; Duran, M.; Fradera, X. J Phys Chem A (erratum) 2002, 106, 4794.
6. Poater, J.; Solà, M.; Duran, M.; Fradera, X. J Phys Chem A 2001, 105, 6249.
7. Poater, J.; Solà, M.; Duran, M.; Robles, J.; Fradera, X. Reviews in Modern Quantum Chemistry: a Celebration of the Contributions of Robert Parr; Sen, K. D., Ed.: World Scientific: Singapore, 2002, p. 831.
8. Ponec, R.; Uhlik, F. J Mol Struct (Theochem) 1997, 391, 159.
9. Bochicchio, R.; Ponec, R.; Lain, L.; Torre, A. J Phys Chem A 2000, 104, 9130.
10. Bochicchio, R.; Ponec, R.; Torre, A.; Lain, L. Theor Chem Acc 2001, 105, 292.
11. Angyàn, J. G.; Rosta, E.; Surján, P. R. Chem Phys Lett 1999, 299, 1.
12. Bader, R. F. W.; Bayles, D. J Phys Chem A 2000, 104, 5579.
13. Bader, R. F. W.; Matta, C. F. Inorg Chem 2001, 40, 5603.
14. Fradera, X.; Poater, J.; Simon, S.; Duran, M.; Solà, M. Theor Chem Acc, to appear.
15. Dobado, J. A.; Martinez Garcia, H.; Molina Molina, J.; Sudberg, M. R. J Am Chem Soc 2000, 122, 1144.
16. El-Bergmi, R.; Dobado, J. A.; Portal, D.; Molina Molina, J. J Comput Chem 2000, 21, 322.
17. Kar. T.; Ángyán, J. G.; Sannigrahi, A. B. J Phys Chem A 2000, 104, 9953.
18. Dobado, J. A.; Molina Molina, J.; Uggla, R.; Sundberg, M. R. Inorg Chem 2000, 39, 2831.
19. Chestnut, D. B.; Bartolotti, L. J. Chem Phys 2000, 257, 175.
20. Chesnut, D. B. Chem Phys 2001, 271, 9.
21. Werstiuk, N. H.; Wang, Y. -G. J Phys Chem A 2001, 105, 11515.
22. Poater, J.; Solà, M.; Duran, M.; Fradera, X. Theor Chem Acc DOI 10.1007/s00214-002-0356-8.
23. MacDougall, P. J.; Bader, R. F. W. Can J Chem 1986, 64, 1496.
24. Chestnut, D. B.; Bartolotti, L. J. Chem Phys 2002, 278, 101.nx.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C,; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Salvador, P.; Dannenberg, J. J.; Malick, D. K,; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; 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.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN98 (Revision A.11); Gaussian Inc.: Pittsburgh, PA, 2001.
26. Krishan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 650.
27. Biegler-König, F. W.; Bader, R. F. W.; Tang, T. -H. J Comput Chem 1982, 3, 317.
28. Martín Pendás, A.; Blanco, M. A.; Costales, A.; Mori Sánchez, P.; Luaña, V. Phys Rev Lett 1999, 83, 1930.
29. Chesnut, D. B. Heteroatom Chem 2002, 13, 53.
30. Madsen, G. K. H.; Gatti, C.; Iversen, B. B.; Damjanovic, Lj.; Stucky, G. D.; Srdanov, V. I. Phys Rev B 1999, 59, 12359.
31. Misra, G. P.; Sannigrahi, A. B. J Mol Struct (Theochem) 1996, 361, 63.
32. Nandi, P. K.; Kar, T.; Sannigrahi, A. B. J Mol Struct (Theochem) 1996, 362, 69.
33. Baker, J.; Scheiner, A.; Andzelm, J. Chem Phys Lett 1993, 216, 380.
34. Wang, J.; Beeke, A. D.; Smith Jr. V. H. J Chem Phys 1995, 102, 3477.
35. Fulton, R. L. J Phys Chem 1993, 97, 7516.
36. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure; MacMillan Publishing Co., Inc.: New York. 1982.