Comparative study of the low-lying valence electronic states of carbon dioxide by high-resolution inelastic x-ray and electron scattering

Comparative study of the low-lying valence electronic states of carbon dioxide by high-resolution... We report a comparative study of low-lying valence electronic states of carbon dioxide by high-resolution inelastic x-ray and electron scattering. Momentum-transfer-dependent inelastic squared form factors for the two states 1Σu+ and 1Πu and generalized oscillator strength for the 9 eV feature from the ground state X1Σg+ have been derived from the inelastic x-ray scattering method at an impact photon energy around 10 keV, and the electron energy-loss spectra measured at an incident electron energy of 1500 eV. It is found from the comparison between the present results and the previous outcomes that the recent calculations taking the vibronic effects into consideration satisfactorily reproduce the inelastic squared form-factor profile for the 1Σu+ transition and the generalized oscillator strength profile for the 9 eV feature. However, the vibronic effects seem to play no role in the 1Πu transition. The difference existing between the inelastic x-ray scattering and electron energy-loss spectroscopy results in the larger momentum-transfer squared region may be attributed to the increasing role of the higher-order Born terms. Furthermore, the controversy concerning the designations of electronic states around 11 eV is solved by assigning the two peaks centered at 10.98 and 11.05 eV to the vibrational progression 1Σu+′ and 1Σu+, and the peak centered at 11.16 eV to the forbidden transition 21Δu based on the present results. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review A American Physical Society (APS)

Comparative study of the low-lying valence electronic states of carbon dioxide by high-resolution inelastic x-ray and electron scattering

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Comparative study of the low-lying valence electronic states of carbon dioxide by high-resolution inelastic x-ray and electron scattering

Abstract

We report a comparative study of low-lying valence electronic states of carbon dioxide by high-resolution inelastic x-ray and electron scattering. Momentum-transfer-dependent inelastic squared form factors for the two states 1Σu+ and 1Πu and generalized oscillator strength for the 9 eV feature from the ground state X1Σg+ have been derived from the inelastic x-ray scattering method at an impact photon energy around 10 keV, and the electron energy-loss spectra measured at an incident electron energy of 1500 eV. It is found from the comparison between the present results and the previous outcomes that the recent calculations taking the vibronic effects into consideration satisfactorily reproduce the inelastic squared form-factor profile for the 1Σu+ transition and the generalized oscillator strength profile for the 9 eV feature. However, the vibronic effects seem to play no role in the 1Πu transition. The difference existing between the inelastic x-ray scattering and electron energy-loss spectroscopy results in the larger momentum-transfer squared region may be attributed to the increasing role of the higher-order Born terms. Furthermore, the controversy concerning the designations of electronic states around 11 eV is solved by assigning the two peaks centered at 10.98 and 11.05 eV to the vibrational progression 1Σu+′ and 1Σu+, and the peak centered at 11.16 eV to the forbidden transition 21Δu based on the present results.
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Publisher
The American Physical Society
Copyright
Copyright © ©2017 American Physical Society
ISSN
1050-2947
eISSN
1094-1622
D.O.I.
10.1103/PhysRevA.96.012518
Publisher site
See Article on Publisher Site

Abstract

We report a comparative study of low-lying valence electronic states of carbon dioxide by high-resolution inelastic x-ray and electron scattering. Momentum-transfer-dependent inelastic squared form factors for the two states 1Σu+ and 1Πu and generalized oscillator strength for the 9 eV feature from the ground state X1Σg+ have been derived from the inelastic x-ray scattering method at an impact photon energy around 10 keV, and the electron energy-loss spectra measured at an incident electron energy of 1500 eV. It is found from the comparison between the present results and the previous outcomes that the recent calculations taking the vibronic effects into consideration satisfactorily reproduce the inelastic squared form-factor profile for the 1Σu+ transition and the generalized oscillator strength profile for the 9 eV feature. However, the vibronic effects seem to play no role in the 1Πu transition. The difference existing between the inelastic x-ray scattering and electron energy-loss spectroscopy results in the larger momentum-transfer squared region may be attributed to the increasing role of the higher-order Born terms. Furthermore, the controversy concerning the designations of electronic states around 11 eV is solved by assigning the two peaks centered at 10.98 and 11.05 eV to the vibrational progression 1Σu+′ and 1Σu+, and the peak centered at 11.16 eV to the forbidden transition 21Δu based on the present results.

Journal

Physical Review AAmerican Physical Society (APS)

Published: Jul 27, 2017

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