Ab initio studies on the structures and thermodynamic functions of phenanthrene and anthracene

Journal of Physical Organic Chemistry

Volumn 12, Issue 6, 1999, Pages 441-446

  Gong, Xue Dong ^a   Xiao, He Ming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

ab initio method; Anthracene; Geometry; Phenanthrene; Thermodynamic function

Indexed keywords

EID: 0004420904     PISSN: 08943230     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1099-1395(199906)12:6<441::AID-POC145>3.0.CO;2-J     Document Type: Article

References (34)

1. M. I. Kay, Y. Okaya and D. E. Cox, Acta Crystallogr., Sect. B 27, 26 (1971).
2. (a) R. Mason, Acta Crystallogr. 17, 547 (1964);
3. (b) S. N. Ketkar, M. Kelley, M. Fink and R. C. Ivey, J. Mol. Struct. 77, 127 (1981).
4. W. Karcher, R. J. Fordham, J. J. Dubois, R. G. J. M. Glaude and J. A. M. Ligthart, Spectral Atlas of Polycyclic Aromatic Compounds. Reidel, Dordrecht (1985).
5. (a) V. Schettino, N. Neto and S. Califano, J. Chem. Phys. 44, 2724 (1966);
6. (b) K. Witt and R. Mecke, Z. Naturforsch., Teil A 22, 1247 (1967);
7. (c) A. Bree, F. G. Solven and V. V. B. Vilkos, J. Mol. Spectrosc. 44, 298 (1972);
8. (d) S. J. Cyvin, G. Neerland, J. Brunvoll and B. N. Cyvin, Spectrosc. Lett. 14, 37 (1981).
9. (a) A. Bakke, B. N. Cyvin, J. C. Whitmer, S. J. Cyvin, J. E. Gustavsen and P. Klaeboe, Z. Naturforsch., Teil A 34, 579 (1979);
10. (b) G. Neerland, B. N. Cyvin, J. Brunvoll, S. J. Cyvin and P. Klaeboe, Z. Naturforsch., Teil A 35, 1390 (1980);
11. (c) N. Neto, M. Scrocco and S. Califano, Spectrochim. Acta, Part A 22, 1981 (1966);
12. (d) J. Szczepanski, M. Vala, D. Talbi, O. Parisel and Y. Ellinger, J. Phys. Chem. 98, 4494 (1993).
13. (a) A. Chablo and A. Hinchliffe, Chem. Phys. Lett. 72, 149 (1980);
14. (b) J. Cioslowski, P. B. O'Connor and E. D. Fleischmann, J. Am. Chem. Soc. 113, 1086 (1991).
15. (a) G. B. Bacskay, N. S. Hush and S. Ikuta, J. Phys. Chem. 95, 9291 (1991);
16. (b) J. Cioslowski and S. T. Mixon, Can. J. Chem. 70, 443 (1992).
17. (a) S. M. Fetzer, C.-R. Huang, R. G. Harvey and P. R. Lebreton, J. Phys. Chem. 97, 2385 (1993);
18. (b) Y. Xiao and D. E. Williams, Chem. Phys. Lett. 215, 17 (1993);
19. (c) J. S. Murry, P. Lane, T. Brinck and P. Politzer, J. Phys. Chem. 97, 5144 (1993);
20. (d) J. Szczepanski, M. Vala, D. Talbi, O. Parisel and Y. Ellinger, J. Chem. Phys. 98, 4494 (1993).
21. D. R. Hartree, Proc. Camb. Philos. Soc. 45, 230 (1948), and references cited therein.
22. G. Fogarasi, R. Liu and P. Pulay, J. Phys. Chem. 97, 4036 (1993).
23. X. D. Gong and H. M. Xiao, J. Comput. Chem. submitted for publication.
24. C. Møller and M. S. Plesset, Phys. Rev. 46, 678 (1934).
25. J. A. Pople, Theor. Chim. Acta 28, 213 (1973); J. S. Binkley, M. S. Gordon, D. J. Defress and J. A. Pople, Theor. Chem. Phys. 77, 3654 (1982).
26. J. A. Pople, Theor. Chim. Acta 28, 213 (1973); J. S. Binkley, M. S. Gordon, D. J. Defress and J. A. Pople, Theor. Chem. Phys. 77, 3654 (1982).
27. X-D. Gong, X-M. Xiao and B. Van de Graaf, Acta Chim. Sin. 55, 440 (1997).
28. H. B. Schlegel, J. Comput. Chem. 3, 214 (1982).
29. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart and J. A. Pople, Gaussian 92/DFT, Revision F.2. Gaussian, Pittsburg, PA (1993).
30. G. Herzberg, Infrared and Ramam Spectra of Polyatomic Molecules. Van Nostrand, Princeton, NJ (1945).
31. J. M. L. Martin, J. El-Yazal and J.-P. Francois, J. Phys. Chem. 100, 15358 (1996).
32. L. A. Curtiss, K. Raghavachari, G. W. Trucks and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
33. D. R. Stull, E. F. Westrum Jr and G. C. Sinke, The Chemical Thermodynamics of Organic Compounds. Wiley, New York (1969).
34. R. A. Alberty and A. K. Relf, J. Phys. Chem. Ref. Data 17, 241 (1982).