Structures and electron affinities of silicon hydrides SinH2 (n=5–10)

Journal of Molecular Structure: THEOCHEM - Tập 816 - Trang 137-144 - 2007
HongMei Ning1, JuCai Yang2, LiHua Lin2, DongSheng Hao1, HongWei Fan1
1School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051, People’s Republic of China
2School of Energy and Power Engineering, Inner Mongolia University of Technology, Hohhot 010051, People’s Republic of China

Tài liệu tham khảo

Krüger, 2001, J. Comput. Chem., 22, 151, 10.1002/1096-987X(20010130)22:2<151::AID-JCC2>3.0.CO;2-V Williams, 2005, Appl. Phys. Lett., 87, 223504, 10.1063/1.2136409 Bai, 2007, J. Mol. Struct. (Theochem), 808, 41, 10.1016/j.theochem.2006.12.037 Yang, 2006, Int. J. Mod. Phys. B, 20, 677, 10.1142/S0217979206033450 Swihart, 2000, J. Phys. Chem. A, 104, 6083, 10.1021/jp000626b Balamurugan, 2001, Phys. Rev. B, 64, 205406, 10.1103/PhysRevB.64.205406 Bogey, 1991, Phys. Rev. Lett., 66, 413, 10.1103/PhysRevLett.66.413 Cordonnier, 1992, J. Chem. Phys., 97, 7984, 10.1063/1.463421 Ernst, 1995, J. Mol. Struct. (Theochem), 121, 334 Miyazaki, 1996, Chem. Phys. Lett., 261, 346, 10.1016/0009-2614(96)01020-2 Meleshko, 1999, Chem. Phys. Lett., 300, 165, 10.1016/S0009-2614(98)01309-8 Chambreau, 2002, J. Phys. Chem. A, 5081, 10.1021/jp012451r Pak, 2000, J. Phys. Chem. A, 104, 11232, 10.1021/jp003029y Sari, 2001, J. Chem. Phys., 114, 4472, 10.1063/1.1345512 Tonokura, 2002, J. Phys. Chem. B, 106, 555, 10.1021/jp015523n Xu, 2004, J. Phys. Chem. A, 108, 11345, 10.1021/jp046987z Li, 2005, J. Mol. Struct. (Theochem), 755, 65, 10.1016/j.theochem.2005.08.003 Li, 2006, J. Phys. Chem. A, 110, 12026, 10.1021/jp064502w Xu, 1998, J. Chem. Phys., 108, 7645, 10.1063/1.476200 Yang, 2005, J. Phys. Chem. A, 109, 5717, 10.1021/jp0441543 Hohenberg, 1964, Phys. Rev. B, 136, 864, 10.1103/PhysRev.136.B864 Kohn, 1965, Phys. Rev. A, 140, 1133, 10.1103/PhysRev.140.A1133 Kohn, 1996, J. Phys. Chem., 100, 12974, 10.1021/jp960669l Yang, 2005, J. Mol. Struct. (Theochem), 719, 89, 10.1016/j.theochem.2004.12.035 Lischka, 1983, J. Am. Chem. Soc., 105, 6646, 10.1021/ja00360a016 Wang, 2001, J. Chem. Phys., 114, 1278, 10.1063/1.1316032 Rienstra-Kiracofe, 2002, Chem. Rev., 102, 231, 10.1021/cr990044u Becke, 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913 Lee, 1988, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785 Perdew, 1992, Phys. Rev. B, 45, 13244, 10.1103/PhysRevB.45.13244 Gaussian 03, Revision C.02, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.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, V. Bakken, 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, and J.A. Pople, Gaussian Inc., Wallingford CT, 2004. Huzinaga, 1965, J. Chem. Phys., 42, 1293, 10.1063/1.1696113 Dunning, 1970, J. Chem. Phys., 53, 2823, 10.1063/1.1674408 S. Huzinaga, Approximate Atomic Wavefunctions II, vol. II, Department of Chemistry, University of Alberta Edmonton, Alberta, Canada, 1971. Dunning, 1977, 1 Lee, 1985, J. Chem. Phys., 83, 1784, 10.1063/1.449367 Raghavachari, 1988, J. Chem. Phys., 89, 2219, 10.1063/1.455065