Abstract
A variational SCF treatment based on a perturbational concept is developed and applied to the interaction between trans-polyacetylene and a small molecule. The validity of the present method is examined by comparing the results with those from the conventional tight-binding SCF crystal orbital method. The interaction energies and charge distributions obtained are in good agreement between the two methods. This result suggests that the present variational approach is promising for application to complicated interactions between a polymer and impurities.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Kirtman B, Nilsson WB, Palke WE (1983) Solid State Commun 45:791
Yamabe T, Tanaka K, Teramae Y, Fukui K, Imamura A (1979) J Phys C 12:1257
Bredas JL, Chance RR, Silbey R, Nicolas G, Durand PH (1981) J Chem Phys 75:225
Bredas JL, Chance RR, Baughman RH, Silbey R (1982) J Chem Phys 76:3673
Kertesz M (1985) Int Rev Phys Chem 4:125
Teramae H, Yamabe T, Imamura A (1984) J Chem Phys 81:3564
Yamabe T, Tanaka T, Teramae H, Fukui K, Imamura A, Shirakawa H, Ikeda S (1979) Solid State Commun 29:329
Suhai S (1980) J Chem Phys 73:3843
Grant PM, Betra IP (1979) Solid State Commun 29:225
Teramae H (1986) J Chem Phys 85:990
Suhai S (1980) Int J Quantum Chem 23:1239
Suhai S (1983) Chem Phys Lett 96:619
Suhai S (1983) J Polym Sci 21:1341
Suhai S (1984) Int J Quantum Chem S18:161
O'Shea SF, Santry DP (1975) Theor Chim Acta 37:1
Imamura A, Suhai S, Ladik J (1982) J Chem Phys 76:6067
Imamura A, Aoki Y, Suhai S, Ladik J (1985) J Chem Phys 83:5727
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Aoki, Y., Imamura, A. & Morokuma, K. Self-consistent-field variational approach to the interaction between a polymer and a small molecule. Theoret. Chim. Acta 75, 247–260 (1989). https://doi.org/10.1007/BF00533191
Received:
Revised:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF00533191