Density functional study of polypropylene and its submolecules

Journal of Chemical Physics

Volumn 106, Issue 20, 1997, Pages 8545-8551

  Borrmann, A ^a   Montanari, B ^a   Jones, R O ^a  

^a FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CONFORMATIONS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; MOLECULES; OPTIMIZATION; PARAFFINS;

DENSITY FUNCTIONAL THEORY; GRADIENT CORRECTED APPROXIMATION; LOCAL SPIN DENSITY APPROXIMATION THEORY;

POLYPROPYLENES;

EID: 0031142690     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473909     Document Type: Article

References (31)

1. Surveys of the density functional approach are found in, for example, R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989); Density Functional Theory, NATO ASI Series, Series B: Physics Vol. 337, edited by E. K. U. Gross and R. M. Dreizler (Plenum, New York, 1995).
2. Surveys of the density functional approach are found in, for example, R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989); Density Functional Theory, NATO ASI Series, Series B: Physics Vol. 337, edited by E. K. U. Gross and R. M. Dreizler (Plenum, New York, 1995).
3. R. Car and M. Parrinello, Phys, Rev. Lett. 55, 2471 (1985).
4. For a survey of density functional studies of polymer chains, see M. Springborg, Int. Rev. Phys. Chem. 12, 241 (1993).
5. M. Springborg, J.-L. Calais, O. Goscinski, and L. A. Eriksson, Phys. Rev. B 44, 12 713 (1991).
6. M. S. Miao, P. E. Van Camp, V. E. Van Doren, J. J. Ladik, and J. W. Mintmire, Phys. Rev. B 54, 10 430 (1996).
7. See, for example, L. A. Eriksson and A. Laaksonen, J. Chem. Phys. 105, 8195 (1996) and references therein.
8. N. Troullier and J. M. Martins, Phys. Rev. B 43, 1993 (1991).
9. A. Borrmann and R. O. Jones, Chem. Phys. Lett. 252, 1 (1996).
10. S. Baker, M. Muir, and J. Andzelm, J. Chem. Phys. 102, 2063 (1995).
11. L. Schäfer, K. Siam, J. D. Ewbank, and E. Ogawa, J. Mol. Struct. (Theochem) 139, 125 (1986).
12. L. Schäfer, K. Siam, and J. D. Ewbank, J. Mol. Struct. (Theochem) 188, 111 (1989).
13. See, for example, S. Hunsicker, R. O. Jones, and G. Ganteför, J. Chem. Phys. 102, 5917 (1995).
14. G. Natta and P. Corradini, Nuovo Cimen. Suppl. 15, 40 (1960).
15. A. Baldereschi, Phys. Rev. B 8, 5212 (1973).
16. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
17. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
18. DGauss program from the UniChem package of Cray Research, Inc. The calculations used a triple zeta basis with polarization functions (TZVP) and the A2 auxiliary basis.
19. Atomic coordinates found in the present work and a comparison of the dihedral angles are available from the authors. Contact R. O. Jones (internet: r.jones@fz-juelich.de).
20. R. M. Dickson and A. D. Becke, J. Chem. Phys. 99, 3898 (1993).
21. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 21, 169 (1965). This is a 36-parameter force field adjusted to the observed vibrational frequencies of 17 hydrocarbon molecules.
22. P. Derreumaux, M. Dauchez, and G. Vergoten, J. Mol. Struct. 295, 203 (1993). SPASIBA denotes a spectroscopically derived potential energy function and is an acronym for Spectroscopic Potential Algorithm for Simulating Biomolecular conformational Adaptability. This application is to the structures and vibration frequencies of alkanes.
23. I. P. Stal'makhova, A. G. Finkel', and L. M. Sverdlov, J. Appl. Spectrosc. 11, 132 (1969).
24. See, for example, D. R. Beckett, J. M. Chalmers, M. W. Mackenzie, H. A. Willis, H. G. M. Edwards, J. S. Lees, and D. A. Long, Eur. Polym. J. 21, 849 (1985).
25. A. Bunn, M. E. A. Cudby, R. K. Harris, K. J. Packer, and B. J. Say, Polymer 23, 694 (1982).
26. I. Flamant, D. H. Mosley, M. Deleuze, J. M. Andre, and J. Delhalle, Int. J. Quantum Chem. Sympos. 28, 469 (1994).
27. A. Immirzi and P. Iannelli, Macromolecules 21, 768 (1988).
28. P. Corradini, V. Petraccone, and B. Pirozzi, Eur. Polym. J. 12, 831 (1976).
29. D. J. Lacks and G.C. Rutledge, Chem. Eng. Sci. 49, 2881 (1994).
30. D. R. Ferro, S. Brückner, S. V. Meille, and M. Ragazzi, Macromolecules 25, 5231 (1992).
31. G. Bestmann, Q. Lalowski, and H. Dreizler, Z. Naturforsch. Teil A 40, 271 (1985).