Dynamic behavior of chemical reactivity indices in density functional theory: A Bohn-Oppenheimer quantum molecular dynamics study

Journal of Chemical Sciences

Volumn 117, Issue 5, 2005, Pages 477-483

  Liu, Shubin ^a  

^a UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

Chemical potential; Dynamics; Electrophilicity index; Hardness; HOMO; LUMO; QMD

Indexed keywords

CONFORMATIONS; HARDNESS; MOLECULAR DYNAMICS;

CHEMICAL POTENTIALS; ELECTROPHILICITY INDEX; HOMO; LUMO; QMD;

PROBABILITY DENSITY FUNCTION;

EID: 27844610225     PISSN: 02534134     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02708352     Document Type: Article

References (31)

1. Parr R G and Yang W 1989 Density functional theory of atoms and molecules (New York: Oxford University Press)
2. Geerlings P, De Proft F and Langenaeker W 2003 Chem. Rev. 103 1793
3. Parr R G, Von Szentpaly L and Liu S 1999 J. Am. Chem. Soc. 121 1922
4. De Proft F and Geerlings P 2001 Chem. Rev. 101 1451
5. Chattaraj P K and Roy DR J. Phys. Chem. A (in press)
6. Chattaraj P K 1992 Int. J. Quantum Chem. 41 845
7. Chattaraj P K and Nath S 1994 Int. J. Quantum Chem. 49 705
8. Chattaraj P K and Nath S 1994 Chem. Phys. Lett. 217 342
9. Chattaraj P K and Sengupta S 1996 J. Phys. Chem. 100 16126
10. Chattaraj P K and Sengupta S 1997 J. Phys. Chem. A101 7893
11. Chattaraj P K and Maiti B 2001 J. Phys. Chem. 105 169
12. Chattaraj P K and Maiti B 2004 J. Phys. Chem. 108 658
13. Vuilleumier R and Sprik M 2001 J. Chem. Phys. 115 3454
14. Car R and Parinello M 1985 Phys. Rev. Lett. 55 2471
15. York DM and Yang W 1996 J. Chem. Phys. 104 159
16. Bolton K, Hase W L and Peshlherbe G H 1998 Modern methods for multidimensional dynamics computation in chemistry (ed.) D L Thompson (Singapore: World Scientific) p. 143
17. Aprà E et al 2005 NWChem. A computational chemistry package for parallel computers version 47, Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA
18. Kendall R A et al 2000 Comput. Phys. Commun. 128 260
19. Parr R G, Donnelly R A, Levy M and Palke W E 1978 J. Chem. Phys. 68 3801
20. Mulliken R S 1934 J. Chem. Phys. 2 782
21. Parr R G and Pearson R G 1983 J. Am. Chem. Soc. 105 7512
22. Koopmans T A 1933 Physica 1 104
23. Parr R G, Von Szentpaly L and Liu S 1999 J. Am. Chem. Soc. 121 1922
24. Gerlich D 2005 Chem. Phys. Phys. Chem. 7 1583
25. Brown A, Mccoy A B, Braams B J, Jin Z and Bowman J M 2004 J. Chem. Phys. 121 4105
26. Mccoy A B, Braams B J, Brown A, Huang X C, Jin Z and Bowman J M 2004 J. Phys. Chem. A108 4991
27. Schreiner P R 2000 Angew. Chem. Int. Ed. 39 3239
28. White E T, Tang J and Oka T 1999 Science 284 135
29. Herce D H, Perera L, Darden T A and Sagui C 2005 J. Chem. Phys. 122 024513
30. Markovich G, Perera L, Berkowitz M L and Cheshnovsky O 1996 J. Chem. Phys. 105 2675
31. Shevkunov S V, Lukyanov S I, Leyssale J M and Millot C 2005 Chem. Phys. 310 97