Conductivity in polyacetylene. IV. Ab initio calculations for a two-site me for electron transfer between allyl anion and allyl

International Journal of Quantum Chemistry

Volumn 61, Issue 5, 1997, Pages 847-857

  Rodriguez Monge, Lucia ^a   Larsson, Sven ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0041399115     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1097-461x(1997)61:5<847::aid-qua10>3.0.co;2-0     Document Type: Article

References (18)

1. J. S. Craw, J. R. Reimers, G. B. Backsay, A. T. Wong, and N. S. Hush, Chem. Phys. 16777 (1992).
2. L. Rodriguez-Monge and S. Larsson, J. Chem. Phys. 102, 7106 (1995).
3. S. Larsson and L. Rodriguez-Monge, Int. J. Quantum Chem. 55, 517 (1996).
4. L. Rodriguez-Monge and S. Larsson, J. Phys. Chem. 100, 6298 (1996).
5. R. W. Fessenden and R. H. Schuler, J. Chem. Phys. 39, 2147 (1963).
6. T. Takada and M. Dupuis, J. Am. Chem. Soc. 105, 1713 (1983); O. Kikuchi, Chem. Phys. Lett. 72(3), 487 (1980).
7. T. Takada and M. Dupuis, J. Am. Chem. Soc. 105, 1713 (1983); O. Kikuchi, Chem. Phys. Lett. 72(3), 487 (1980).
8. R. A. Marcus, Annu. Rev. Phys. Chem. 15, 155 (1964).
9. T. H. Dunning and P. J. Hay, Modern Theoretical Chemistry (Plenum, New York, 1976), Chap. 1, pp. 1; P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990); P.-O. Widmark, B. J. Persson, and B. O. Roos, Theor. Chim. Acta 79, 419 (1991).
10. T. H. Dunning and P. J. Hay, Modern Theoretical Chemistry (Plenum, New York, 1976), Chap. 1, pp. 1; P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990); P.-O. Widmark, B. J. Persson, and B. O. Roos, Theor. Chim. Acta 79, 419 (1991).
11. T. H. Dunning and P. J. Hay, Modern Theoretical Chemistry (Plenum, New York, 1976), Chap. 1, pp. 1; P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990); P.-O. Widmark, B. J. Persson, and B. O. Roos, Theor. Chim. Acta 79, 419 (1991).
12. W. Siebrand, J. Chem. Phys. 41, 3574 (1964).
13. T. Koopmans, Physica 1, 104 (1934).
14. D. Chen, M. J. Winokur, Y. Cao, A. J. Heeger, and F. E. Karasz, Phys. Rev. B 45, 2035 (1992).
15. M. J. Winokur, Y. B. Moon, A. J. Heeger, J. Barker, D. C. Bott, and H. Shirakawa, Phys, Rev. Lett. 58, 2329 (1989).
16. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Reploge, 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, Revision A (Gaussian, Inc., Pittsburgh, PA, 1992).
17. G. Karlström, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, P.-O. Widmark, MOLCAS, Version 2 (Department of Theoretical Chemistry, University of Lund, Sweden, 1992).
18. A. Gobbi and G. Frenking, J. Am. Chem. 116, 9275 (1994).