Influence of the basis set and correlation method on the calculation of the dipole moments of isomeric thiadiazoles

Journal of Molecular Structure: THEOCHEM

Volumn 634, Issue 1-3, 2003, Pages 77-81

  Glossman Mitnik, Daniel ^a  

^a CENTRO DE INVESTIGACIÓN EN MATERIALES AVANZADOS   (Mexico)

Author keywords

Basis set; Correlation method; Density functional theory; Dipole moment; Thiadiazoles

Indexed keywords

THIADIAZOLE DERIVATIVE;

ACCURACY; ANALYTIC METHOD; ARTICLE; CORRELATION ANALYSIS; EXPERIMENTAL MODEL; ISOMERISM; SPECTROSCOPY;

EID: 0041375607     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00255-0     Document Type: Article

References (32)

1. M.D. Glossman, J. Mol. Struct. (Theochem) 330 (1995) 385.
2. H.S. Nalwa (Eds.), Handbook of Organic Conductive Molecules and Polymers, Wiley, Chichester, UK, 1997.
3. K. Müllen, G. Wegner, Electronic Materials: the Oligomer Approach, Wiley, Weinheim, FRG, 1998.
4. I. Alkorta, Theor. Chim. Acta 89 (1994) 1.
5. I. Alkorta, C. Garcia-Gómez, J.A. Páez, P. Goya, J. Phys. Org. Chem. 9 (1996) 203.
6. R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
7. J.K. Labanowski, J.W. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991.
8. J.M. Seminario, P. Politzer (Eds.), Modem Density Functional Theory: a Tool for Chemistry, Elsevier, Amsterdam, The Netherlands, 1995.
9. J.M. Seminario (Eds.), Recent Development and Applications of Modem Density Functional Theory, Elsevier, Amsterdam, The Netherlands, 1996.
10. M.D. Glossman, J. Mol. Struct. (Theochem) 390 (1997) 67.
11. O.L. Stiefvater, Z. Naturforsch A 33 (1978) 1511.
12. V. Dobyns, L. Pierce, J. Am. Chem. Soc. 85 (1963) 3553.
13. O.L. Stiefvater, Z. Naturforsch A 44 (1989) 29.
14. B. Bak, D. Christensen, L. Nygaard, L. Lipschitz, J. Rastrup-Andersen, J. Mol. Spectrosc. 9 (1962) 225.
15. B. Bak, L. Nygaard, E.J. Pedersen, J. Rastrup-Andersen, J. Mol. Spectrosc. 19 (1966) 283.
16. L. Nygaard, G.O. Sorensen, J. Mol. Struct. 9 (1971) 163.
17. O.L. Stiefvater, Chem. Phys. 13 (1976) 73.
18. O.L. Stiefvater, Z. Naturforsch A 31 (1976) 1681.
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.7, Gaussian, Inc, Pittsburgh PA, 1998.
20. C.C. Roothan, Rev. Mod. Phys. 23 (1951) 69.
21. J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, second ed., Gaussian, Inc, Pittsburgh, PA, 1996.
22. J.A. Montgomery Jr., M.J. Frisch, J.W. Ochterski, G.A. Petersson, J. Chem. Phys. 110 (1999) 2822.
23. L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94 (1991) 7221.
24. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
25. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
26. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
27. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
28. W. Kohn, L.J. Sham, Phys. Rev. A 140 (1965) 1133.
29. P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 864.
30. J.C. Slater, The Self-Consistent Field for Molecules and Solids, McGraw-Hill, New York, 1974.
31. F. Jensen, Introduction to Computational Chemistry, Wiley, Chichester, England, 1999.
32. A.R. Katrizky, Physical Methods in Heterocyclic Chemistry, vol. 6, Academic Press, New York, 1974.