| Autor: |
C.E. Brion, Ernest R. Davidson, Y. Zheng, J. Rolke, Yan Alexander Wang |
| Rok vydání: |
1998 |
| Předmět: |
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| Zdroj: |
Chemical Physics. 230:153-186 |
| ISSN: |
0301-0104 |
| DOI: |
10.1016/s0301-0104(98)00012-3 |
| Popis: |
The valence shell binding energy spectra and orbital electron momentum profiles of O have been measured by energy 2 dispersive multichannel electron momentum spectroscopy at an impact energy of 1200 eVq binding energy. The effects of electron correlation on the valence binding energy spectrum are investigated using multi-reference singles and doubles configuration interaction calculations. The presently reported experimental momentum profiles of O display considerably 2 improved statistics compared with previously published EMS results. The measured momentum profiles are compared with cross sections calculated using both unrestricted and restricted open shell Hartree-Fock methods with basis sets ranging from minimal to near Hartree-Fock limit in quality. In addition, the effects of correlation and relaxation on the calculated momentum profiles are investigated using multi-reference singles and doubles configuration interaction calculations of the full ion-neutral overlap distributions. Electron correlation effects in the ground state are further examined using several density functional approaches for the momentum profiles. The present EMS measurements and MRSD-CI calculations clearly show that the binding energy peak at ; 27.3 eV has significant contributions from both 4 S y and 2 S y processes in uu contrast to earlier assignments which have attributed this peak to the C 2 S y state alone. Similarly, the binding energy peak at u 33 eV is shown to be due to 2 S y rather than earlier assignments of 2 P character. q 1998 Elsevier Science B.V. All rights uu reserved. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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