Abstract.
We present an optimum valence bond scheme to study important stable geometric structures of clusters, by combining the characteristics of frontier molecular orbitals and the first-principle molecular dynamics simulation. It is interesting to note that even for small size clusters it has already provided clues in some macroscopic properties of the second- and the third-row elements in the period table (e.g. melting and boiling point).
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
G.H. Wang, Cluster Physics (Shanghai Scientific and Technical Publishers, 2003)
Z. Yuan, C.L. He, X.L. Wang, H.T. Liu, J.M. Li, Acata Sin. Phys. 54, 628 (2005)
C.R. Su, J.M. Li, Sci. China A 45, 7 (2002)
W. Kohn, Rev. Mod. Phys. 71, 1253 (1999)
C. Mueller, M.S. Plesset, Phys. Rev. 46, 618 (1934); R.J. Bartlett, Ann. Rev. Phys. Chem. 32, 359 (1981)
R. Krishnan, H.B. Schlegel, J.A. Pople, J. Chem. Phys. 72, 4654 (1980); K. Raghavachari, J.A. Pople, Int. J. Quant. Chem. 20, 167 (1981)
J.A. Pople, R. Krishnan, H.B. Schlegel, J.S. Binkley, Int. J. Quant. Chem. XIV 545 (1978); R.J. Bartlett, G.D. Purvis, Int. J. Quant. Chem. 14, 516 (1978); R.J. Bartlett, J. Phys. Chem. 93, 1697 (1989)
D. Hegarty, M.A. Robb, Mol. Phys. 38, 1795 (1979); F. Bernardi, A. Bottini, J.J.W. McDougall, M.A. Robb, H.B. Schlegel, Far. Symp. Chem. Soc. 19, 137 (1984); B.O. Roos, Adv. Chem. Phys. 69, 399 (1987); M.J. Frisch, I.N. Ragazos, M.A. Robb, H.B. Schlegel, Chem. Phys. Lett. 189, 524 (1992)
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.05 (Gaussian, Inc., Pittsburgh PA, 2003)
K. Fukui, Chemical Reaction and Electronic Orbitals, translated by Li R S (Scientific Press, Bei**g, 1985)
H.A. Jahn, E. Teller, Proc. Roy. Soc. A 161, 220 (1937); R. Renner, Z. Phys. 92, 172 (1934)
K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules (Van Nostrand Reinhold Company, New York, 1979)
A.D. Backe, J. Chem. Phys. 98, 5648 (1993); C. Lee, W. Yang, R.G. R.G. Parr, Phys. Rev. B 37, 785 (1988)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997)
D.R. Lide, CRC Handbook of Chemistry and Physics, 79th edn. (Chemical Rubber Publishing Company, Boca Raton Boston London New York Washington, D.C. 1998)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Shen, XY., Xu, YG., He, CL. et al. To understand matter from a point of view of clusters. Eur. Phys. J. D 34, 109–112 (2005). https://doi.org/10.1140/epjd/e2005-00130-9
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjd/e2005-00130-9