Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions

Journal of Chemical Physics

Volumn 120, Issue 24, 2004, Pages 11479-11486

  In Het Panhuis, M ^a   Munn, R W ^b   Popelier, P L A ^b  

^a UNIVERSITY OF TEXAS AT DALLAS   (United States)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC MULTIPOLE MOMENTS; FUNCTIONAL GROUPS; GROUP DISTRIBUTIONS; POLARIZABILITY ANALYSIS;

CHARGE TRANSFER; COMPUTATIONAL METHODS; CONVERGENCE OF NUMERICAL METHODS; CRYSTALS; FUNCTIONS; GROUND STATE; LIGHT POLARIZATION; NONLINEAR OPTICS; PROBABILITY DENSITY FUNCTION;

MOLECULAR DYNAMICS;

EID: 3142718360     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1752879     Document Type: Article

References (30)

1. A. J. Stone, Phys. Lett. 83A, 233 (1983).
2. A. J. Stone, Mol. Phys. 56, 1065 (1985).
3. R. F. W. Bader, Atoms in Molecules - A Quantum Theory (Oxford University Press, Oxford, 1990)
4. P. L. A. Popelier, Atoms in Molecules - An Introduction (Pearson Education, Harlow, 2000)
5. G. Jansen, C. Hättig, B. A. Heß, and J. G. Ángyán, Mol. Phys. 88, 69 (1996).
6. C. Hättig, G. Jansen, B. A. Heß, and J. G. Ángyán, Mol. Phys. 91, 145 (1997).
7. A. J. Stone, C. Hättig, G. Jansen, and J. G. Ángyán, Mol. Phys. 89, 595 (1996).
8. C. Chipot, J. G. Ángyán, and C. Millot, Mol. Phys. 94, 881 (1998).
9. J. Ángyán, G. Jensen, M. Loos, C. Hättig, and B. A. Heß, Chem. Phys. Lett. 219, 267 (1994).
10. H. Reis, M. G. Papadopoulos, C. Hättig, J. Ángyán, and R. W. Munn, J. Chem. Phys. 112, 6161 (2000).
11. M. in het Panhuis, P. L. A. Popelier, R. W. Munn, and J. Ángyán, J. Chem. Phys. 114, 7951 (2001).
12. A. Aviram and M. A. Ratner, Chem. Phys. Lett. 29, 277 (1974).
13. R. M. Metzger, Acc. Chem. Res. 32, 950 (1999).
14. C. Kergueris, J. P. Bourguin, S. Palacin, D. Estève, C. Urbina, M. Magoga, and C. Joachim, Phys. Rev. B 59, 12505 (1999).
15. S. N. Yaliraki, A. E. Roitberg, C. Gonzalez, V. Mujica, and M. A. Ratner, J. Chem. Phys. 111, 6997 (1999).
16. L. E. Hall, J. R. Reimers, N. S. Hush, and K. Silverbrook, J. Chem. Phys. 112, 1510 (2000).
17. M. in het Panhuis, R. W. Munn, P. L. A. Popelier, J. N. Coleman, B. Foley, and W. J. Blau, Proc. Natl. Acad. Sci. U.S.A. 99, 6514 (2002).
18. Yu. A. Abramov, A. V. Volkov, and P. Coppens, Chem. Phys. Lett. 311, 81 (1999).
19. C.-B. Park, U.-S. Choi, and C.-J. Kim, Synth. Met. 71, 1701 (1995).
20. C. Daniel and M. Dupuis, Chem. Phys. Lett. 171, 209 (1990).
21. H. Reis, M. G. Papadopoulos, P. Calaminici, K. Jug, and A. M. Köster, Chem. Phys. 261, 359 (2000).
22. MORPHY01, a program written by P. L. A. Popelier with a contribution from R. G. A. Bone, D. Kosov, and M. in het Panhuis, UMIST, Manchester, UK, 2000.
23. B. Champagne, Chem. Phys. Lett. 261, 57 (1996).
24. T. Shoda and D. Williams, J. Mol. Struct.: THEOCHEM 357, 1 (1995).
25. A. C. Skapski and J. L. Stevenson, J. Chem. Soc., Perkin Trans. 2 1973, 1197 (1973).
26. D. R. Borst, T. M. Korter, and D. W. Pratt, Chem. Phys. Lett. 350, 485 (2001).
27. B. H. Cardelino, C. E. Moore, and R. E. Stickel, J. Phys. Chem. 95, 8645 (1991).
28. C. R. Le Sueur and A. J. Stone, Mol. Phys. 83, 293 (1994).
29. K. E. Laidig and R. F. W. Bader, J. Chem. Phys. 93, 7213 (1990).
30. R. F. W. Bader and C. F. Matta, Int. J. Quantum Chem. 85, 592 (2001).