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Modeling the Effects of Solvation on the Structure and Properties of Optical Limiting Materials Using Ab Initio Quantum Chemistry

  • P. N. Day (a1), Z. Wang (a1) and R. Pachter (a1)

Abstract

he Effective Fragment Potential (EFP) model of solvation can now be extended beyond aqueous systems due to the development of transferable exchange repulsion potentials. EFPs for methanol and chloroform have been developed, and calculations with these new EFPs agree well with full ab initio calculations. Ab initio calculations have been carried out on zinc tetraphenyl-octobromyl-porphyrin both with and without the EFP solvation model. While the aqueous calculation, which had its geometry optimized, gave good results, the single-point calculations carried out with the two new solvent models indicate the need for geometry optimization.

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1. Maclean, D. G., Brandelik, D. M., Brant, M. C., Sutherland, R. L., and Flietz, P. A., Photoluminescence in C60/toluene Solutions, SPIE Proceedings, Vol.2229, p6877.
2. Kirkwood, J. G., J. Chem. Phys. 2, 351 (1934); L. Onsager,. J. Am. Chem. Soc. 58, 1486 (1936); O. Tapia, O. Goscinski, Mol. Phys. 29, 1653 (1975); M. M. Karelson, A. R. Katritzky, M. C. Zerner, Int. J. Quantum Chem. Symp. 20, 521 (1986); K. V. Mikkelsen, H. Aagren, H. J. A. Jensen, T. Helgaker, J. Chem. Phys. 89, 3086 (1988); M. W. Wong, M. J. Frisch, K. B. Wiberg, J. Am. Chem. Soc. 113, 4776 (1991); M. Szafran, M. Karelson, A. R. Katritzky, J. Koput, M. C. Zerner, J. Comput. Chem. 14, 371 (1993); M. Karelson, T. Tamm, M. C. Zerner, J. Phys. Chem. 97, 11901 (1993).
3. Jensen, J. H., Day, P. N., Gordon, M. S., Basch, H.,; Cohen, D., Garmer, D. R., Kraus, M., Stevens, W. J., Modeling the Hydrogen Bond, edited by Smith, D. A., ACS Symposium Series 569, 1994, p139; P. N. Day, J. H. Jensen, M. S. Gordon, W. J. Stevens, M. Krauss, D. Garmer, H. Basch, and D. Cohen; J. Chem. Phys. 105, 1968 (1996).
4. Chen, W. (private communication).
5. Day, P. N. and Pachter, R., submitted to J. Chem. Phys.
6. Jensen, J. H. and Gordon, M. S., Mol. Phys. 5, 1313 (1996).
7. Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., Windus, T. L., Dupuis, M., and Montgomery, J. A., J. Comput. Chem. 14, 1347 (1993).
8. Dunning, T. H. Jr. and Hay, P. J., Methods of Electronic Structure Theory, edited by Shaefer, H. F. III, Plenum Press, N.Y. 1977, pp 127. Note that GAMESS uses inner/outer scale factors of 1.2 and 1.15 for DH's hydrogen. For the polarization functions added to this basis, the exponents used were 0.75, 0.80, and 0.85 for the d-type functions on carbon, nitrogen, and oxygen, respectively, and 1.0 for the ptype functions on hydrogen.
9. Gouterman, M., J. Mol. Spect. 6, 138 (1961).

Modeling the Effects of Solvation on the Structure and Properties of Optical Limiting Materials Using Ab Initio Quantum Chemistry

  • P. N. Day (a1), Z. Wang (a1) and R. Pachter (a1)

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