Ab initio quantum chemical methods for investigations of fullerene C60, CS2 and tetrathiafulvalene molecules and their complexes

Fullerene Science and Technology

Volumn 8, Issue 3, 2000, Pages 165-178

  Tamuliene, J ^a   Tamulis, A ^a   Balevicius, M L ^b   Graja, A ^c  

^a VILNIUS UNIVERSITY   (Lithuania)

^b VILNIUS UNIVERSITY   (Lithuania)

^c INSTITUTE OF MOLECULAR PHYSICS   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPLEXATION; CONFORMATIONS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

HARTREE-FOCK METHODS; QUANTUM CHEMICAL METHODS; TETRATHIAFULVALENE;

FULLERENES;

EID: 0033746958     PISSN: 1064122X     EISSN: None     Source Type: Journal    
DOI: 10.1080/10641220009351407     Document Type: Article

References (18)

1. Semkin, V.N., Spitsina, N.G. and Graja, A., Chem. Phys Lett, 1994, 233, 291.
2. Graja, A., in Kajzar, F., Agranovich V.M. and Lee, C.Y.-C. (eds.), "Photoactive Organic Materials: Science and Applications", NATO ASI series, 3. High Technology, Kluwer Academic Publishers, 1996, 9, p.p. 457-470.
3. McWeeny, R. and Dierksen, G., J. Chem. Phys., 1968, 49, 4852.
4. Par, R.G. and Yang, W., "Density-functional theory of atoms and molecules", Oxford Univ. Press: Oxford, 1989.
5. Hariharan, P.C. and Pople, J.A., Theo. Chim. Acta, 1973, 28, 213.
6. Raghavahari, K., Trucks, G.W., J. Chem. Phys., 1989, 91, 1062.
7. Duning, Jr., T.H., J. Chem. Phys., 1989, 90, 1007.
8. Frisch, M.J., et al (1995) Gaussian 94, Revision C.3, Gaussian, Inc., Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA.
9. Schlegel, H.B., in Yarkony, D.R., (eds.),"Modern Electronic Structure Theory", 2 vols., World Scientific Publishing: Singapore, 1994.
10. Bürgi, H.-B., Blanc, E., Schwarzenbach, D., Shengzhong Liu, Ying-jie Lu, Kappes, M.M. and Ibers, J.A., Angew. Chem. Int. Ed. Engl., 1992; 31, 640.
11. Lichtenberger, D., Nebesny, KW., Ray, C.D., Huffman D.R. and Lamb, L.D., Chem. Phys. Lett., 1991, 176, 203.
12. Wang, L.-S., Conceicao, J., Jin C and Smalley, R.E., Chem. Phys. Lett., 1991, 182. 5.
13. Sato, N., Saito, Y. and Shinohara, H., Chem. Phys., 1992, 162, 433.
14. Cioslowski, J., "Electronic structure calculations on fullerenes and their derivatives", Oxford. Univ., 1995.
15. Herzberg, G., "Molecular Spectra and Molecular Structure", Kreiger, Malabas, 1989, 1, 566.
16. Hweaver, J., Phys. Rew. Lett. 1991, 66, 1741.
17. Zhang, Q.M., Yi, J.-Y., Phys. Rev. Lett., 1991, 66, 2633.
18. Konarev, D.V., Valeev, E.F., Slovokhotov Yu.L., Shul'ga, Yu.M., Roschupkina, O.S., Lyubovskaya, R.N., Synthetic Metals, 1997, 88, 85.