Comparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds

Journal of Structural Chemistry

Volumn 49, Issue 3, 2008, Pages 548-552

  Yurieva, A G ^a,b   Poleshchuk, O Kh ^a   Filimonov, V D ^b  

^a TOMSK STATE PEDAGOGICAL UNIVERSITY   (Russian Federation)

^b NATIONAL RESEARCH TOMSK POLYTECHNIC UNIVERSITY   (Russian Federation)

Author keywords

DFT B3LYP dgdzvp and B3LYP 6 311G(d) quantum chemical methods; Quantum chemistry

Indexed keywords

EID: 52149124387     PISSN: 00224766     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10947-008-0073-9     Document Type: Article

References (25)

1. J. T. Su A. H. Zewai 1998 J. Phys. Chem. A 102 4082
2. S. Reiling M. Besnard P. A. Bopp 1997 J. Phys. Chem. A 101 4409
3. N. Begovic Z. Markovic S. Anic L. Kolar-Anic 2004 J. Phys. Chem. A 108 651 657
4. O. Kh. Poleshchuk E. L. Shevchenko V. Branchadell 2005 Int. J. Quant. Chem. 101 6 869
5. O. Kh. Poleshchuk V. Branchadell B. Brycki 2006 J. Mol. Struct. Theochem. 760 173
6. M. N. Glukhovtsev A. Pross M. P. McGrath L. Radom 1995 J. Chem. Phys. 103 1878
7. N. Godbout D. R. Salahub J. Andzelm E. Wimmer 1992 Can. J. Chem. 70 560
8. S. M. Godfrey A. Hinchliffe 2006 J. Mol. Struct. Theochem. 761 1
9. C. Lee W. Yang R. G. Parr 1988 Phys. Rev. B 37 5 785
10. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, Revision 03; Gaussian, Pittsburg, PA (2003).
11. O. Kh. Poleshchuk I. Latoszinska Ya. Koput 1998 Koordinats. Khim. 24 1 72
12. A. J. Gordon and R. A. Ford, The Chemist's Companion, Wiley, New York (1972).
13. S. A. Zonis and G. A. Simonov (eds.), Chemist's Hanbook [in Russian], Vol. 1, Goskhimizdat, Leningrad (1963).
14. R. Forster, Organic Charge-Transfer Complexes, Acad. Press, New York (1969).
15. H. B. Friedrich W. B. Person 1966 J. Chem. Phys. 44 2161
16. Spectral Datebase for Organic Compound, National Institute of Advanced Industrial Science and Technology (AIST), Jpn. http://www.aist.go.jp/RIODB/SDBS
17. NIST Chemistry WebBook http://webbook.nist.gov/chemistry
18. L. A. Eriksson O. L. Malkina V. G. Malkin D. R. Salahub 1997 Int. J. Quant. Chem. 63 2 575
19. G. K. Semin, T. A. Babushkina, and G. G. Yakobson, Chemical Applications of Nuclear Quadrupole Resonance [in Russian], Khimiya, Leningrad (1972).
20. O. Kh. Poleshchuk E. L. Kalinina Yu. A. Shanina G. Franking 2003 Koordinats. Khim. 29 1 57
21. O. K. Poleshchuk E. L. Shevchenko V. Brabchadell 2004 Hyperfine Interactions 159 293
22. J. B. Davey A. C. Legon 2001 Phys. Chem. Chem. Phys. 3 3006
23. A. C. Legon 1990 Chem. Soc. Rev. 19 197
24. A. C. Legon 1999 Angew. Chem., Int. Ed. 38 2687
25. O. Kh. Poleshchuk A. C. Legon 2002 Z. Naturforsch. 57a 537