Theory of x-ray emission of conjugated molecules

Journal of Chemical Physics

Volumn 105, Issue 12, 1996, Pages 5224-5232

  Gel'mukhanov, Faris ^a,b   Yang, Li ^a,c   Ågren, Hans ^a  

^a LINKÖPING UNIVERSITY   (Sweden)

^b INSTITUTE OF AUTOMATION AND ELECTROMETRY   (Russian Federation)

^c INFORMATION ENGINEERING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001165655     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472365     Document Type: Article

References (23)

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15. i in the space of all unrelaxed MOs as it was suggested in Ref. 5. In this case the occupied relaxed MOs change strongly according to Eqs. (11) and (12).
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21. For the longer polyenes computed in the ab initio series the highest 11 level has actually somewhat smaller intensity than the nearest π levels.
22. The ccPVTZ basis set of Kendall was used for the core-hole site C-atom, TZP for nearest neighbor C atoms and DZ for the rest; R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
23. i in the space of all unrelaxed MOs [see previous note (Ref. 15)]. This implies a different renormalization of the 1s - 2p interaction (Appendix A2) and a different position for the intensity enhancement (exciton). We believe that the present expansion, Eq. (4), is better motivated, as also is indicated by the comparison with the ab initio calculations.