Semiempirical evaluation of the global hardness of the atoms of 103 elements of the periodic table using the most probable radii as their size descriptors

International Journal of Quantum Chemistry

Volumn 110, Issue 6, 2010, Pages 1206-1213

  Ghosh, Dulal C ^a   Islam, Nazmul ^a  

^a UNIVERSITY OF KALYANI   (India)

Author keywords

Density functional descriptor; Global hardness; Maximum hardness principle; Periodicity of global hardness of atoms

Indexed keywords

DENSITY FUNCTIONAL DESCRIPTOR; DENSITY FUNCTIONALS; DESCRIPTORS; GLOBAL HARDNESS; MAXIMUM HARDNESS PRINCIPLE;

CESIUM; CHEMICAL ELEMENTS; DENSITY FUNCTIONAL THEORY; HARDNESS; MERCURY (METAL); RARE EARTH ELEMENTS;

ATOMS;

EID: 77950795821     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22202     Document Type: Article

References (41)

1. Mulliken, R. S. J Am Chem Soc 1952, 74, 811.
2. (a) Pearson R.G.J., Am Chem Soc, 1963, 85, 3533.
3. (b) Pearson,R. G. Science 1966, 151, 172.
4. (a) Klopman, G. J Am Chem Soc 1964, 86,1463;
5. (b) Klopman, G. 1968, 90, 223.
6. Hohenberg, P.; Kohn, H. Phys Rev 1964, 136, 864.
7. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
8. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J Chem Phys 1978, 68, 3801.
9. Gyftpoulous, E. P.; Hatsopoulos, G. N. Proc Natl Acad Sci 1968, 60, 786.
10. Parr, R. G.; Pearson, R. G. J Am Chem Soc 1983, 105, 7512.
11. (a) Pearson, R. G. J Chem Edu 1987,64,561;
12. (b) Pearson, R. G.Acc Chem Res 1993, 26, 250.
13. Chattaraj, P. K.; Sengupta, S. J Phys Chem 1996, 100, 16126.
14. Zhou, Z.; Parr, R. G. J Am Chem Soc 1991, 113, 5720.
15. Parr, R. G.; Chattaraj, P. K. J Am Chem Soc 1991, 113, 1854.
16. Chattaraj, P. K.; Nath, S.; Sannigrahi, A. B. J Phys Chem 1991,98, 9143.
17. Pearson, R. G.; Palke, W. E. J Phys Chem 1992, 96, 3283.
18. Pal, S.; Vaval, N.; Roy, R. J Phys Chem 1993, 97, 4404.
19. Chattaraj, P. K.; Liu, G. H.; Parr, R. G. Chem Phys Lett 1995,237, 171.
20. Ayers, P. W.; Parr, R. G. J Am Chem Soc 2000, 122, 2010.
21. Ghosh, D. C.; Jana, J.; Bhattacharyya, S. Int J Quantum Chem 2002, 87, 111.
22. Ghosh, D. C.; Jana, J.; Biswas, R. Int J Quantum Chem 2000, 80, 1.
23. Ghosh, D. C.; Biswas, R. Int J Mol Sci 2002, 3, 87.
24. Zhou, Z.; Parr, R. G. Acc Chem Res 1993, 26, 256.
25. Pearson, R. G. Proc Natl Acad Sci 1986, 83, 8440.
26. Pearson, R. G. Inorg Chem 1988, 27, 734.
27. Robles, J.; Bartolotti, L. J. J Am Chem Soc 1984, 106, 3723.
28. Gazquez, J. L.; Ortiz, E. J Chem Phys 1984, 81, 2741.
29. Komorowski, L. Chem Phys 1987, 114, 55.
30. Pedrew, J. P. Phys Rev B 1988, 37, 6175.
31. Zheng, N.-W.; Li, G.-S. J Phys Chem 1994, 98, 3964.
32. Infrate, G. J.; Hass, K.; Krieger, J. B.; Macucci, M. Phys Rev B 1995, 52, 10737.
33. Sabin, J. R.; Trickey, S. B.; Apell, S. P.; Oddershede, J. Int J Quantum Chem 2000, 77, 358.
34. Putz, M. V. Int J Quantum Chem 2006, 106, 361.
35. Torrent Sucarrat, M.; Slavador, P.; Geerlings, P.; Sola, M.J Comput Chem 2007, 28, 574.
36. Sen, K. D.; Vinayagam, S. C. Chem Phys Lett 1988, 144, 178
37. Reed, J. L. J Phys Chem A 1997, 101, 7396.
38. Ayers, P. W. Faraday Discuss 2007, 135, 161.
39. Geerlings, P.; Proft, F. D.; Langenaeker, W. Chem Rev 2003,103, 1793.
40. Feynman, R. P.; Leighton, R. B.; Sands, M. The Feynman Lecture on Physics, Vol-II; Addison-Wesley: MA, 1964.
41. Ghosh, D. C.; Biswas, R.; Chakraborty, T.; Islam, N.; Rajak,S. K. J Mol Struct (THEOCHEM) 2008, 865, 60.