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21944451450
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note
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The molecular orbital calculation was performed using a commercial program: Spartan version 4.0, Wavefunction Inc., Irvine, CA. These results were obtained from calculations at the Hartree-Fock level, but the inclusion of electron correlation does not result in significant changes. We have not considered the effects of relativity on the valence electrons, but this is also not expected to result in qualitative changes.
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5
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84913417435
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K. Takayanagi, Y. Tanishiro, M. Takahashi, and S. Takahashi, J. Vac. Sci. Technol. A 3, 1502 (1985).
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Takayanagi, K.1
Tanishiro, Y.2
Takahashi, M.3
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11
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1842344139
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D. Purdie, C. Muryn, N. S. Prakash, and K. G. Purccell et al., J. Phys. A 3, 7751 (1991).
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J. Phys. a
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Purdie, D.1
Muryn, C.2
Prakash, N.S.3
Purccell, K.G.4
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14
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0003420784
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Physical Electronics Ind., Edina, MN
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P. W. Palmberg, G. E. Riach, R. E. Weber, and N. C. MacDonald, Handbook of Auger Electron Spectroscopy (Physical Electronics Ind., Edina, MN 1972).
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(1972)
Handbook of Auger Electron Spectroscopy
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Palmberg, P.W.1
Riach, G.E.2
Weber, R.E.3
MacDonald, N.C.4
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15
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36449001549
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L. E. Carter, S. Khodabanedeh, P. C. Weakliem, and E. A. Carter, J. Chem. Phys. 100, 2277 (1994).
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Carter, L.E.1
Khodabanedeh, S.2
Weakliem, P.C.3
Carter, E.A.4
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17
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21944453567
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2. To compute consistent energetics, the total energies of all species were calculated using the coupled-cluster method with single, double and perturbational triple excitations, CCSD(T), at geometries optimized using density functional theory, B3LYP. In all calculations the core electrons of the I and Cl atoms were described by a relativistic effective core potential
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2. To compute consistent energetics, the total energies of all species were calculated using the coupled-cluster method with single, double and perturbational triple excitations, CCSD(T), at geometries optimized using density functional theory, B3LYP. In all calculations the core electrons of the I and Cl atoms were described by a relativistic effective core potential [A. Nicklass, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 102, 8912 (1995)]. The valence basis set for the DFT calculations is a [3s3p1d] set; for the coupled-cluster calculations this set was enlarged to [3s3p2d1f].
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(1995)
J. Chem. Phys.
, vol.102
, pp. 8912
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Nicklass, A.1
Dolg, M.2
Stoll, H.3
Preuss, H.4
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