MSW–SCF–Xα studies of some silicon compounds. I. Iminosilicon (HNSi)
L. Scheire
Seminarie voor Theoretische Vaste Stof-en Lage Energie Kernfysica, Krijgslaan 271, S9-B9000 Gent, Belgium
Search for more papers by this authorR. Rotthier
Seminarie voor Theoretische Vaste Stof-en Lage Energie Kernfysica, Krijgslaan 271, S9-B9000 Gent, Belgium
Search for more papers by this authorP. Phariseau
Seminarie voor Theoretische Vaste Stof-en Lage Energie Kernfysica, Krijgslaan 271, S9-B9000 Gent, Belgium
Search for more papers by this authorL. Scheire
Seminarie voor Theoretische Vaste Stof-en Lage Energie Kernfysica, Krijgslaan 271, S9-B9000 Gent, Belgium
Search for more papers by this authorR. Rotthier
Seminarie voor Theoretische Vaste Stof-en Lage Energie Kernfysica, Krijgslaan 271, S9-B9000 Gent, Belgium
Search for more papers by this authorP. Phariseau
Seminarie voor Theoretische Vaste Stof-en Lage Energie Kernfysica, Krijgslaan 271, S9-B9000 Gent, Belgium
Search for more papers by this authorAbstract
MSW–SCF–Xα calculations have been carried out to obtain ionization potentials (via Slater's transition state concept) and charge distributions for HNSi. The results are interpreted and compared with previous ab initio and CNDO/2 studies.
References
- 1 J. F.Ogilvie and S.Craddock, J. Chem. Soc. Chem. Commun. 364 (1966).
- 2 J. F.Ogilvie and M. J.Newlands, Trans. Faraday Soc. 65, 2602 (1969).
- 3 J. N.Murrell, H. W.Kroto, and M. F.Guest, J. Chem. Soc. Chem. Commun. 619 (1977).
- 4(a) F. F.Roelandt, Ph.D. thesis (Rijksuniversiteit, Gent, 1977); (b) F. F.Roelandt, D. F.Van De Vondel, and G. P.Van Der Kelen, J. Mol. Struct. 54, 221 (1979).
- 5 J. C.Slater, Adv. Quantum Chem. 6, 1 (1972).
- 6 J. C.Slater, The Self-Consistent Field for Molecules and Solids (McGraw-Hill, New York, 1974).
- 7 K. H.Johnson, Adv. Quantum Chem. 7, 147 (1973).
- 8
N.Rösch, in
Electrons in Finite and Infinite Structures,
P. Phariseau and
L. Scheire, Eds.
(Plenum, New York,
1977),
p. 1.
10.1007/978-1-4684-2811-7_1 Google Scholar
- 9 R. J.Buenker and S. D.Peyerimhoff, Chem. Rev. 74, 127 (1974).
- 10 J. C.Slater, Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1965), Vol. 2, p. 55.
- 11 J. G.Norman Jr., Mol. Phys. 31, 1191 (1976); J. Chem. Phys. 61, 4630 (1974).
- 12 D. R.Salahub, R. P.Messmer, and K. H.Johnson, Mol. Phys. 31, 529 (1976).
- 13 K.Schwarz, Phys. Rev. B 5, 2466 (1972); Theor. Chim. Acta 34, 225 (1974).
- 14 G.Herzberg, Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules (Van Nostrand–Reinhold, New York, 1950).
- 15 C.Thomson, Theor. Chim. Acta 35, 237 (1974); Chem. Phys. Lett. 25, 59 (1974).
- 16 J. B.Robert, H.Marsmann, I.Absar, and J. R.Van Wazer, J. Am. Chem. Soc. 93, 3320 (1971).
- 17 O.Gropen and E.Wisløff–Nilssen, J. Mol. Struct. 32, 21 (1976).
- 18 N.Rösch, V. H.Smith Jr., and M. H.Wangbo, J. Am. Chem. Soc. 96, 5984 (1974); Inorg. Chem. 15, 1768 (1976).
- 19 R. S.Mulliken, J. Chem. Phys. 23, 1833 (1955); J. Chem. Phys. 23, 1841 (1955); J. Chem. Phys. 23, 2338 (1955); J. Chem. Phys. 23, 2343 (1955).
- 20 S.Fliszar, Can. J. Chem. 54, 2839 (1976).
- 21 A. L.Allred and E. G.Rochow, J. Inorg. Nucl. Chem. 5, 264 (1958).
