Comment on the comparative use of the electron density and its Laplacian

Chemistry - A European Journal

Volumn 12, Issue 30, 2006, Pages 7769-7772

  Bader, Richard F W ^a  

^a MCMASTER UNIVERSITY   (Canada)

Author keywords

Atoms in molecules theory; Bond theory; Chemical bonding; Density functional calculations; Energy partitioning analysis

Indexed keywords

CHEMICAL BONDS; ELECTRONS; LAPLACE TRANSFORMS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; TOPOLOGY;

BOND THEORY; ENERGY PARTITIONING ANALYSIS; LAPLACIAN; MOLECULES THEORY;

CARRIER CONCENTRATION;

EID: 33750341120     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200600515     Document Type: Review

References (43)

1. K. Morokuma, J. Chem. Phys. 1971, 55, 1236-1244. Notes: To quote Morokuma: "There is no unique choice for the intermediate wave-functions, and they do not correspond to the reality (e.g., "not all" satisfy the Pauli principle!).".
2. T. Ziegler, A. Rauk, Theor. Chem. Acc. 1977, 46 1.
3. T. Ziegler, A. Rauk, Inorg. Chem. 1979, 18, 1558.
4. T. Ziegler, A. Rauk, Inorg. Chem. 1979, 18, 1755.
5. F. Cortés-Guzmán, R. F. W. Bader, Coord. Chem. Rev. 2005, 249, 633-662.
6. R. F. W. Bader, Chem. Eur. J. 2006, 12, 2896-2901.
7. A. Kovács, C. Esterhuysen, G. Frenking, Chem. Eur. J. 2005, 11, 1813-1825.
8. R. F. W. Bader, H. J. T. Preston, Int. J. Quantum Chem. 1969, 3, 327-347.
9. R. F. W. Bader, P. M. Beddall, J. Chem. Phys. 1972, 56, 3320-3329.
10. R. F. W. Bader, H. Essén, J. Chem. Phys. 1984, 80, 1943-1960.
11. R. F. W. Bader, P. J. MacDougall, C. D. H. Lau, J. Am. Chem. Soc. 1984, 106, 1594-1605.
12. R. F. W. Bader, Atoms in molecules: A quantum theory, Oxford University Press, Oxford, UK 1990.
13. R. F. W. Bader, T. T. Nguyen-Dang, Y. Tal, Rep. Prog. Phys. 1981, 44, 893-948.
14. R. F. W. Bader, R. J. Gillespie, P. J. MacDougall, J. Am. Chem. Soc. 1988, 110, 7329-7336.
15. R. F. W. Bader, G. L. Heard, J. Chem. Phys. 1999, 111, 8789-8798.
16. P. M. Morse, H. Feshbach, Methods of Theoretical Physics 1, McGraw-Hill Book Co., New York 1953.
17. J. C. Slater, J. Chem. Phys. 1933, 1, 687.
18. J. C. Slater, Quantum Theory of Molecules and Solids. I, McGraw-Hill, New York 1963.
19. R. P. Feynman, Phys. Rev. 1939, 56, 340-343.
20. R. F. W. Bader, F. De-Cai, J. Chem. Theory and Comp. 2005, 7, 403-414.
21. X. Fradera, M. A. Austen, R. F. W. Bader, J. Phys. Chem. A 1999, 103, 304-314.
22. R. F. W. Bader, J. Phys. Chem. A 1998, 102, 7314-7323.
23. T. A. Keith, R. F. W. Bader, Y. Aray, Int. J. Quantum Chem. 1996, 57, 183-198.
24. W. H. E. Schwarz, L. Mensching, K. Ruedenberg, L. L. Miller, P. Valtazanos, W. von Niessen, R. A. Jacobson, Angew. Chem. 1989, 101, 605-607;
25. Angew. Chem. Int. Ed. Engl. 1989, 28, 597-600.
26. R. F. W. Bader, W. Henneker, J. Am. Chem. Soc. 1965, 87, 3063-3068.
27. R. F. W. Bader, W. H. Henneker, P. E. Cade, J. Chem. Phys. 1967, 46, 3341-3363.
28. R. F. W. Bader, I. Keaveny, P. E. Cade, J. Chem. Phys. 1967, 47, 3381-3402.
29. P. E. Cade, R. F. W. Bader, W. H. Henneker, I. Keaveny, J. Chem. Phys. 1969, 50, 5313-5333.
30. P. E. Cade, R. F. W. Bader, J. Pelletier, J. Chem. Phys. 1971, 54, 3517-3533.
31. P. E. Cade, W. M. Huo, At. Data Nucl. Data Tables 1973, 12, 415.
32. P. E. Cade, W. M. Huo, At. Data Nucl. Data Tables 1975, 15, 1.
33. P. E. Cade, A. C. Wahl, At. Data Nucl. Data Tables 1974, 13, 339.
34. R. F. W. Bader, I. Keaveny, G. R. Runtz, Can. J. Chem. 1969, 47, 2308-2311.
35. J. Hernández-Trujillo, R. F. W. Bader, J. Phys. Chem. A 2000, 104, 1779-1794.
36. V. Tsirelson, P. F. Zou, R. F. W. Bader, Acta Crystallogr. Sect. A 1995, 57, 143-153.
37. R. F. W. Bader, M. E. Stephens, J. Am. Chem. Soc. 1975, 97, 7391-7399.
38. G. N. Lewis, J. Am. Chem. Soc. 1916, 38, 762.
39. G. N. Lewis, J. Phys. Chem. 1933, 1, 17.
40. R. J. Gillespie, I. Hargittai, The VSEPR Model of Molecular Geometry, Allyn and Bacon, Boston MA 1991.
41. R. F. W. Bader, S. Johnson, T.-H. Tang, P. L. A. Popelier, J. Phys. Chem. 1996, 100, 15398-15415.
42. G. Frenking, Angew. Chem. 2003, 115, 152-156;
43. Angew. Chem. Int. Ed. 2003, 42, 143-147.