| 1. |
- Brändas, Erkki, et al.
(author)
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Wave function constructed from complex hybrids
- 1969
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In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 3:5, s. 315-318
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Journal article (peer-reviewed)abstract
- The influence on the total wave function of an atomic basis consisting of complex hybrids is considered. The complex character of the wave function in the MO-LCAO scheme ss well as in the VB method is derived, and its consequences with respect to time reversal symmetry are discussed.
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| 2. |
- Goscinski, Osvaldo, et al.
(author)
-
Dispersion forces, second- and third-order energies
- 1968
-
In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 2:5, s. 299-302
-
Journal article (peer-reviewed)abstract
- The properly symmetrized second order energy, epsilon(Q)(2). has been observed to approach one half of the correct dispersion energy epsilon(2) for large interactomic distances. We contend that the proper quantity to be examined is epsilon(Q)(2)lambda(Q). lambda(Q) approaches epsilon(Q)(2)/(epsilon(Q)(2) - epsilon(Q)(3)) approximate to 2 at R=8a(o) for H-2 and epsilon(Q)(2)/epsilon(Q)(3) approximate to 2. Hence E-o - epsilon(Q)(1) + epsilon(Q)(2) is a bad approximation.
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| 3. |
- Hamrin, Kjell, et al.
(author)
-
Ionization energies in methane and ethane measured by means of ESCA
- 1968
-
In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 1:13, s. 613-615
-
Journal article (peer-reviewed)abstract
- Ionization energies for the molecular orbitals in methane and ethane are obtained by means of the ESCA technique. In methane the 2a(1) electrons are found at a binding energy of 23.1 eV: in ethane the 2a(1) level is split up in two levels due to the interaction between the carbon atoms.
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| 4. |
- Hamrin, Kjell, et al.
(author)
-
Structure studies of sulphur compounds by ESCA
- 1968
-
In: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 1:11, s. 557-559
-
Journal article (peer-reviewed)abstract
- Results, obtained by means of the ESCA-technique (Electron Spectroscopy for Chemical Analysis), are reported on the correlation between the binding energy of the inner electrons of sulphur and the chemical state and environment, with particular emphasis on the sulphur-oxygen bond. A charge-binding energy correlation is established which can be used for the estimation of charge on sulphur in compounds with uncertain structure or composition.
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| 5. |
- Häggström, Lennart, et al.
(author)
-
Mössbauer study of iron-rich biotites
- 1969
-
In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 4:3, s. 107-108
-
Journal article (peer-reviewed)abstract
- It has been possible by detailed studies of the Mossbauer spectra for biotite, to distinguish between the two iron sites.
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| 6. |
- Mccubbin, W. L., et al.
(author)
-
Simple LCAO band calculation for the ideal polyethylene chain
- 1968
-
In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 2:4, s. 230-232
-
Journal article (peer-reviewed)abstract
- The extended Huckel method is used to calculate the hand structure of ideal polyethylene. The results for the valence bands are in reasonable agreement with some earlier work. those for the unoccupied states are not. except in one respect which permits a speculation on the origin of an unexplained feature of the optical absorption spectrum.
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| 7. |
- Wäppling, Roger, et al.
(author)
-
The space group symmetry of β-FeSi2 as determined by Mössbauer spectroscopy
- 1968
-
In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 2:3, s. 160-161
-
Journal article (peer-reviewed)abstract
- The Mossbauer spectrum of beta-FeSi2 is interpreted as arising from only one set of equivalent iron atoms. This observation. combined with the available crystallographic information, indicates strongly that the space group symmetry for beta-FeSi2 is C m m m.
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