Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?

Mendeleev Communications

Volumn 19, Issue 6, 2009, Pages 311-313

  Suponitsky, Kyrill Yu ^a,b   Masunov, Artem E ^b   Antipin, Mikhail Yu ^a  

^a A N NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS   (Russian Federation)

^b NanoScience Technology Center   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 70449513205     PISSN: 09599436     EISSN: 1364551X     Source Type: Journal    
DOI: 10.1016/j.mencom.2009.11.005     Document Type: Article

References (24)

1. Shelton D.P., and Rice J.E. Chem. Rev. 94 (1994) 3
2. Suponitsky K.Yu., Timofeeva T.V., and Antipin M.Yu. Usp. Khim. 75 (2006) 515 (Russ. Chem. Rev., 2006, 75, 457)
3. Host S., Jorgensen P., Kohn A., Paw owski F., Klopper W., and Hättig C. J. Chem. Phys. 123 (2005) 094303
4. Rizzo A., Coriani S., Fernandez B., and Christiansen O. Phys. Chem. Chem. Phys. 4 (2002) 2884
5. Pecul M., Pawlowski F., Jorgensen P., Köhn A., and Hättig C. J. Chem. Phys. 124 (2006) 114101
6. Suponitsky K.Yu., Tafur S., and Masunov A.E. J. Chem. Phys. 129 (2008) 044109
7. Suponitsky K.Yu., Liao Y., and Masunov A.E. J. Phys. Chem. A 113 (2009) 10994
8. Pluta T., and Sadlej A.J. Chem. Phys. Lett. 297 (1998) 391
9. Benkova Z., Sadlej A.J., Oakes R.E., and Bell S.E.J. Theor. Chem. Acc. 113 (2005) 238
10. Baranowska A., Siedlecka M., and Sadlej A.J. Theor. Chem. Acc. 118 (2007) 959
11. Rozyczko P., and Bartlett R.J. J. Chem. Phys. 107 (1997) 10823
12. Torrent-Sucarrat M., Sola M., Duran M., Luis J.M., and Kirtman B. J. Chem. Phys. 118 (2003) 711
13. Benkova Z., Cernusak I., and Zahradnik P. Mol. Phys. 104 (2006) 2011
14. Skwara B., Bartkowiak W., Zawada A., Gora R.W., and Leszczynski J. Chem. Phys. Lett. 436 (2007) 116
15. Robinson B.H., Dalton L.R., Harper A.W., Ren A., Wang F., Zhang C., Todorova G., Lee M., Aniszfeld R., Garner S., Chen A., Steier W.H., Houbrecht S., Persoons A., Ledoux I., Zyss J., and Jen A.K.Y. Chem. Phys. 245 (1999) 35
16. Suponitsky K.Yu., Masunov A.E., and Antipin M.Yu. Mendeleev Commun. 18 (2008) 265
17. Kinnibrugh T., Bhattacharjee S., Sullivan P., Isborn C., Robinson B.H., and Eichinger B.E. J. Phys. Chem. B 110 (2006) 13512
18. Voronkov M.G., and Baryshok V.P. Pharm. Chem. J. 38 (2004) 3
19. Wojcik G., and Holband J. Acta Crystallogr. B57 (2001) 346
20. M. J. Frisch, G.W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M.W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, Gaussian 03, Revision E.01, Gaussian, Inc., Wallingford CT, 2004.
21. Boese A.D., and Martin J.M.L. J. Chem. Phys. 121 (2004) 3405
22. Zhao Y., Schultz N.E., and Truhlar D.G. J. Chem. Theory Comp. 2 (2006) 364
23. Goeta A.E., Wilson C.C., Autino J.C., Ellena J., and Punte G. Chem. Mater. 12 (2000) 3342
24. Champagne B., Jacquemin D., André J.-M., and Kirtman B. J. Phys. Chem. A 101 (1997) 3158