Novel physically adapted STO ##-3G basis sets. Efficiency for prediction of second-order electric and magnetic properties of aromatic hydrocarbons

International Journal of Quantum Chemistry

Volumn 112, Issue 12, 2012, Pages 2444-2449

  Voronkov, E ^a   Rossikhin, V ^b   Okovytyy, S ^c   Shatckih, A ^c   Bolshakov, V ^b   Leszczynski, J ^d  

^a Dnipro National University of Railway Transport Named after Academician V Lazaryan   (Ukraine)

^b PRYDNIPROVSKA STATE ACADEMY OF CIVIL ENGINEERING AND ARCHITECTURE   (Ukraine)

^c OLES HONCHAR DNIPRO NATIONAL UNIVERSITY   (Ukraine)

^d JACKSON STATE UNIVERSITY   (United States)

Author keywords

ab initio; basis set; magnetizability; nuclear magnetic shielding; polarizability

Indexed keywords

AB INITIO; BASIS SETS; MAGNETIZABILITY; NUCLEAR MAGNETIC SHIELDINGS; POLARIZABILITIES;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; MAGNETIC FIELDS; MAGNETIC SUSCEPTIBILITY; POLARIZATION; QUANTUM CHEMISTRY;

ELECTRIC PROPERTIES;

EID: 84861096123     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23256     Document Type: Article

References (28)

1. V. V. Rossikhin, V. V. Kuz'menko, E. O. Voronkov, J Phys Chem 1996, 100, 19801.
2. V. V. Rossikhin, S. I. Okovytyy, L. I. Kasyan, E. O. Voronkov, L. K. Umrikhina, J. Leszczynski, J Phys Chem A 2002, 106, 4176.
3. A. Sadlej, J. Chem Phys Lett 1977, 47, 50.
4. I. V. Aleksandrov, DAN USSR 1958, 119, 671.
5. R. Moccia, Chem Phys Lett 1970, 5, 260.
6. V. Bolshakov, V. V. Rossikhin, E. Voronkov, S. Okovytyy, J. Leszczynski, Chem Phys 2010, 372, 67.
7. V. V. Rossikhin, V. V. Kuz'menko, E. O. Voronkov, Teor Eksp Khim 1988, 5, 527.
8. E. O. Voronkov, V. V. Rossikhin, Theor Math Phys 1981, 48, 121.
9. W. J. Hehre, R. F. Stewart, J. A. Pople, J Chem Phys 1969, 51, 2657.
10. W. J. Hehre, R. Ditchfield, R. F. Stewart, J. A. Pople, J Chem Phys 1970, 52, 2769.
11. J. B. Collins, P. R. Schleyer, J Chem Phys 1976, 64, 5142.
12. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, J. Izmaylov, A. F. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,;, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Revision A.02, Gaussian, Inc.: Wallingford, CT, 2009.
13. W. M. Haynes, Ed., CRC Handbook of Chemistry and Physics, 91st Edition (Internet Version 2011), CRC Press/Taylor and Francis, Boca Raton, FL.
14. Available at: http://www.chemspider.com.
15. Available at: http://www.lookchem.com.
16. H. J. Dauben, Jr.,;, J. D. Wilson, J. L. Laity, J Am Chem Soc. 1968, 91, 1991.
17. C. W. Haigh, R. B. Mallion, Mol Phys 1970, 18, 767.
18. C. W. Haigh, R. B. Mallion, E. A. G. Armour, Mol Phys 1970, 18, 751.
19. N. Jonathan, S. Gordon, B. P. Dailey, J Chem Phys 1962, 36, 2443.
20. D. B. Chesnut, In Reviews in Computational Chemistry, Vol. 8;, K. B. Lipkowitz, D. B. Boyd, Eds.; VCH: Weinheim, 1996; p. 245.
21. P. R. Rablen, S. A. Pearlman, J. Finkbiner, J Phys Chem A 1999, 103, 7357.
22. A. B. Sebag, D. A. Forsyth, M. A. Plante, J Org Chem 2001, 66, 7967.
23. D. J. Giesen, N. Zumbulyadis, Phys Chem Chem Phys 2002, 4, 5498.
24. B. Wang, U. Fleischer, J. F. Hinton, P. Pulay, J Comput Chem 2001, 22, 1887.
25. B. Wang, J. F. Hinton, P. Pulay, J Comput Chem 2002, 23, 492.
26. P. d'Antuono, E. Botek, B. Champagne, Int J Quant Chem 2006, 106, 3113.
27. E. Yu. Pankratyev, A. R. Tulyabaev, L. M. Khalilov, J Comput Chem 2011, 32, 9, 1993.
28. A. M. Sarotti, S. C. Pellegrine, J Org Chem 2009, 74, 7254.