The Importance of the DFT method on the computation of the second hyperpolarizability of semiconductor clusters of increasing size: A critical analysis on prolate aluminum phosphide clusters

International Journal of Quantum Chemistry

Volumn 112, Issue 9, 2012, Pages 2115-2125

  Karamanis, Panaghiotis ^a  

^a UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

aluminum phosphide clusters; clusters; DFT methods; hyperpolarizability; method performance

Indexed keywords

ALUMINUM PHOSPHIDE CLUSTERS; CLUSTERS; DFT METHOD; HYPER-POLARIZABILITY; METHOD PERFORMANCE;

CAMS;

PESTICIDES;

EID: 84858447272     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23184     Document Type: Article

References (45)

1. (a), Karamanis, P.,;, Xenides, D.,;, Leszczynski, J., J Chem Phys 2008, 129, 094708
2. (b), Karamanis, P.,;, Xenides, D.,;, Leszczynski, J., Chem Phys Lett 2008, 457, 137.
3. Karamanis, P.,;, Pouchan, C.,;, Leszczynski, J., J Phys Chem A 2008, 112, 13662.
4. Karamanis, P.,;, Maroulis, G.,;, Pouchan, C., J Chem Phys 2006, 124, 07110.
5. Karamanis, P.,;, Pouchan, C., Chem Phys Lett 2009, 474, 162.
6. Karamanis, P.,;, Bégué, D.,;, Pouchan, C., J Chem Phys 2007, 127, 094706.
7. Karamanis, P.,;, Leszcszynski, J., J Chem Phys 2008, 128, 154323.
8. Karamanis, P.,;, Pouchan, C., Chem Phys Lett 2009, 474, 162.
9. Karamanis, P.,;, Pouchan, C., Int J Quantum Chem 2011, 11, 788.
10. Karamanis, P.,;, Pouchan, C.,;, Weatherford, C. A.,;, Gutsev, G. L., J Phys Chem C 2011, 115, 97.
11. Karamanis, P.,;, Carbonniére, P.,;, Pouchan, C., Phys Rev A 2009, 80, 053201.
12. Karamanis, P.,;, Marchal, R.,;, Carbonniére, P.,;, Pouchan, C., Chem Phys Lett 2010, 500, 59.
13. Ray, P. C., Chem Rev 2010, 110, 5332.
14. Fainman, Y.,;, Ma, J,;, Lee, S. H., Mater Sci Reports 1993, 9, 53.
15. Nie, W., Adv Matt 1993, 5, 578.
16. Wang, J.,;, Blau, W. J., J Opt A: Pure Appl Opt 2009, 11, 024001.
17. Kanis, D. R.,;, Ratner, M. A.,;, Marks, T. J., Chem Rev 1994, 94, 195.
18. (a), van Gisbergen, S. J. A.,;, Schipper, P. R. T.,;, Gritsenko, O. V.,;, Baerends, E. J.,;, Snijders, J. G.,;, Champagne, B.,;, Kirtman, B., Phys Rev Lett 2009, 83, 694
19. (b), Champagne, B.,;, Bulat, F. A.,;, Yang, W.,;, Bonness, S.,;, Kirtman, B., J Chem Phys 2006, 125, 194114
20. (c), Champagne, B.,;, Perpète, E. A.,;, Jacquemin, D.,;, van Gisbergen, J. A.,;, Baerends, E. J.,;, Soubra-Ghaoui, C.,;, Robins, K.,;, Kirtman, B., J Phys Chem A 2000, 104, 4755
21. (d), Champagne, B.,;, Perpète, E. A.,;, van Gisbergen, S. J. A.,;, Baerends, Snijders, E. J. G.,;, Soubra-Ghaoui, C.,;, Robins, K.,;, Kirtman, B.,; J Chem Phys 1998, 109, 10489
22. (e), Champagne, B.,;, Perpète, E. A.,;, van Gisbergen, S. J. A.,;, Baerends, Snijders, E. J. G.,;, Soubra-Ghaoui, C.,;, Robins, K.,;, Kirtman, B., J Chem Phys 1999, 110, 11664.
23. He, J.,;, Liu, C.,;, Li, F.,;, Sa, R.,;, Wu, K., Chem Phys Lett 2008, 457, 163.
24. Chen, L.,;, Xu, C.,;, Zhang, X.-F., J Mol Struct THEOCHEM 2008, 863, 55.
25. Feynman, R. P., Phys Rev 1939, 56, 340.
26. Becke, A. D., Phys Rev A 1988, 38, 3098.
27. Lee, C.,;, Yang, W.,;, Parr, R. G., Phys Rev B 1988, 37, 785.
28. Miehlich, B.,;, Savin, A.,;, Stoll, H.,;, Preuss, H., Chem Phys Lett 1989, 57, 200.
29. Perdew, J. P.,;, Chevary, J. A.,;, Vosko, S. H.,;, Jackson, K. A.,;, Pederson, M. R.,;, Singh, D. J.,;, Fiolhais, C., Phys Rev B 1992, 46, 6671.
30. Perdew, J. P.,;, Chevary, J. A.,;, Vosko, S. H.,;, Jackson, K. A.,;, Pederson, M. R.,;, Singh, D. J.,;, Fiolhais, C., Phys Rev B 1993, 48, 4978.
31. Perdew, J. P., Phys Rev B 1986, 33, 8822.
32. Becke, A. D., J Chem Phys 5648, 98, 1993.
33. Becke, A. D., J Chem Phys 1993, 98, 1372.
34. Iikura, H.,;, Tsuneda, T.,;, Yanai, T.,;, Hirao, K., J Chem Phys 2001, 115, 3540.
35. Yanai, T.,;, Tew, D.,;, Handy, N., Chem Phys Lett 2004, 393, 51.
36. Chai, J.-D.,;, Head-Gordon, M., Phys Chem Chem Phys 2008, 10, 6615.
37. Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Scalmani, G.,;, Barone, V.,;, Mennucci, B.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Caricato, M.,;, Li, X.,;, Hratchian, H. P.,;, Izmaylov, A. F.,;, Bloino, J.,;, Zheng, G.,;, Sonnenberg, J. L.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Vreven, T.,;, Montgomery, J. A. Jr.,;, Peralta, J. E.,;, Ogliaro, F.,;, Bearpark, M.,;, Heyd, J. J.,;, Brothers, E.,;, Kudin, K. N.,;, Staroverov, V. N.,;, Kobayashi, R.,;, Normand, J.,;, Raghavachari, K.,;, Rendell, A.,;, Burant, J. C.,;, Iyengar, S. S.,;, Tomasi, J.,;, Cossi, M.,;, Rega, N.,;, Millam, N. J.,;, Klene, M.,;, Knox, J. E.,;, Cross, J. B.,;, Bakken, V.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R.,;, Stratmann, R. E.,;, Yazyev, O.,;, Austin, A. J.,;, Cammi, R.,;, Pomelli, C.,;, Ochterski, J. W.,;, Martin, R. L.,;, Morokuma, K.,;, Zakrzewski, V. G.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Dapprich, S.,;, Daniels, A. D.,;, Farkas, Ö,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cioslowski, J.,;, Fox, D. J.,. Gaussian 09, Revision A.02, Gaussian, Inc.: Wallingford, CT, 2009.
38. (a), Maroulis, G., J Chem Phys 2004, 121, 10519
39. (b), Maroulis, G.,;, Haskopoulos, A.,;, Xenides, D., Chem Phys Lett 2004, 396, 59
40. (c), Maroulis, G.,;, Pouchan, C., J Phys Chem B 2003, 107, 10683
41. (d), Maroulis, G., J Phys Chem A 2003, 107, 6495
42. (e), Maroulis, G., J Chem Phys 2003, 118, 2673
43. (f), Maroulis, G.,;, Xenides, D.,;, Hohm, U.,;, Loose, A., J Chem Phys 2001, 115, 7957
44. (g), Maroulis, G., J Chem Phys 1999, 111, 6846.
45. Hurst, G. J. B.,;, Dupuis, M.,;, Clementi, E., J Chem Phys 1988, 82, 385.