Ab Initio Study of AuTe2 Cluster

• Autorzy: Su Rong Q. M. , Liu F. M.
• Języki publikacji: EN

Abstrakty

EN

The geometries of the lowest-lying isomers of small AuTe2 cluster are determined through the MP2 method. The aspect of gold-telluride and telluride-telluride interaction, the electron correlation and relativistic effects on geometry and stability were investigated at the different theoretical levels of electron correlation. The results show that the electron correlation and relativistic effects are responsible not only for telluride-telluride attraction but also for additional gold-telluride interaction. Both effects are essential for determining the geometry and relative stability of coin age metal telluride compound AuTe2 cluster.

Słowa kluczowe

EN

metal telluride cluster; ab initio; electron correlation; relativistic effect

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 2
• Strony: 285--292
• Opis fizyczny: Bibliogr. 26 poz., rys.

Twórcy

autor

Su Rong Q. M.

autor

Liu F. M.

• School of Science, Beijing Information Science & Technology University, Beijing 100192, China,

Bibliografia

• 1. Roof L.C. and Kolis J.W., Chem. Rev., 93(3), 1037 (1993).
• 2. Li J. and Pyykkö R, Chem. Phys. Lett., 197, 390 (1992).
• 3. Alemany R, Novoa J.J. and B.engtsson L., Int. J. Quantum Chem., 52, l (1994).
• 4. Bagayur'yants A.A., Safonov A.A., Stoll H. and Werner H.-J., J. Chem. Phys., 109, 3096 (1998).
• 5. Bravo-Perez G. and Garzón I.L., J. Mol. Struct. (Theochem), 619, 79 (2002).
• 6. Zhao Y.F., Jing X.G. and Su W.H., J. Mol. Struct. (Theochem), 587, 43 (2002).
• 7. Surong Q.-M., Zhao Y.F., Jing X.G., Li X.Y. and Su W.H., Int. J. Quantum Chem., 100, 293 (2004).
• 8. Surong Q.-M, Zhao Y.F., Jing X.G., Li X. Y. and Su W.H., J. Mol. Struct. (Theochem), 717,91 (2005).
• 9. Surong Q.-M., Zhao YR, Jing X.G., Liu F.L., Li X.Y and Su W.H., Aust. J. Chem., 58, 792 (2005).
• 10. Hay RJ. and Wadt W.R., J. Chem. Phys., 82, 270 (1985).
• 11. Kordis J., Gingerich K.A. and Seyse R.J., J. Chem. Phys., 61, 5114 (1974) and references therein.
• 12. Hay RJ. and Wadt W.R., J. Chem. Phys., 82, 284 (1985).
• 13. Schwerdtfeger R, Dolg M., Schwarz W.H.E., Bowmaker G.A. and Boyd RD.W., J. Chem. Phys., 91, 1726(1989).
• 14. http://www.Theochem. Uni-stuuttgart/
• 15. Frisch M.J., Trucks G. W, Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G.,Montgomery J.A., Jr., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala RY, Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Stefanov B.B., Liu G., Liashenko A., Piskorz R, Komaromi L, Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y, Nanayakkara A., Gonzalez C., Challacombe M., Gili RM.W, Johnson B., Chen W, Wong M.W, Andres J.L., Gonzalez G., Head-Gordon M., Replogle E.S. and Pople J.A., Gaussian 98W, Gaussian, Inc., Pittsburgh PA, 1998.
• 16. Bravo-Perez G., Garzón I.L. and Novaro O., J. Mol. Struct. (Theochem), 493, 225 (1999).
• 17. Bravo-Perez G., Garzón I.L. and Novaro O., Chem. Phys. Lett., 313, 655 (1999).
• 18. Schwerdtfeger R and Boyd RD.W, Inorg. Chem., 31, 327 (1992).
• 19. Li J. and Pyykkó R, Chem. Phys. Lett., 197, 586 (1992).
• 20. Pyykkó R, Chem. Rev., 97, 597 (1997).
• 21. Barysz M. and Pyykkó R, Chem. Phys. Lett., 285, 398 (1998).
• 22. Pyykkó R and Zhao YR, Angew. Chem., 103, 622 (1991).
• 23. Pyykkó R, Runeberg N. and Mendizabal F., Chem. Eur. J., 3, 1451 (1997).
• 24. Pyykkó R and Mendizabal F., Inorg. Chem., 37, 3018 (1998).
• 25. Pyykkó R, Angew. Chem. Int. Ed. Engl, 43, 4412 (2004).
• 26. Huber K.R and Herzberg G., Constants of Diatomic Molecules, Van Nostrand, New York, (1979).