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Auger decay of molecular double core-hole state
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10.1063/1.3651082
/content/aip/journal/jcp/135/15/10.1063/1.3651082
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/15/10.1063/1.3651082

Figures

Image of FIG. 1.
FIG. 1.

An example of two-step Auger decays originated from the ss-DCH state of NH3. Thin black arrows represent displacements of electrons during the Auger decays. In the 1st Auger decay, the CVV state with one vacancy in the 3a 1 orbital and another vacancy in the 1e orbital is produced. Then in the 2nd Auger transition, this CVV state decays to produce the VVVV state with additional vacancies in the 1e and 2a 1 orbitals.

Image of FIG. 2.
FIG. 2.

Calculated intensities of the Auger decays of the CH4 C1s−2 DCH state (DCH→CVV) and the C1s−1 CVV states (CVV→VVVV) as a function of Auger electron kinetic energy. The vertical full lines represent the discrete Auger spectrum obtained by the CASCI wave functions with the frozen orbital approximation. The dashed lines are obtained by convoluting the discrete Auger intensities with Gaussian function having 4.5 eV width.

Image of FIG. 3.
FIG. 3.

(Upper panel) 2D intensity of the two-step Auger decays of the CH4 C1s−2 ss-DCH state, as functions of kinetic energies of the 1st and 2nd Auger electrons. The 1st electrons are emitted by the Auger transition from the C1s−2 DCH state to the C1s−1 CVV states, and the 2nd electrons are emitted by the transition from the C1s−1 CVV states to the VVVV states. This 2D spectrum represents a probability of finding two Auger electrons at specific pair of energies. (Lower panel) 2D Auger intensity as functions of CVV and VVVV binding energies, converted from the 2D spectrum in the upper panel. These intensities were obtained by smoothing calculated discrete Auger intensities as in the convoluted intensities in Fig. 2. Unit of the intensity is arbitrary.

Image of FIG. 4.
FIG. 4.

Integrated 1D Auger intensities as a function of CVV binding energy (upper panel) and VVVV binding energy (lower panel). These spectra can be obtained by integrating the 2D Auger spectrum in the lower panel of Fig. 3 by VVVV energy (upper panel) or CVV energy (lower panel). The vertical bars represent original theoretical intensities which can be directly obtained from our calculation. The other details are the same as in Fig. 2.

Image of FIG. 5.
FIG. 5.

Calculated and experimental Auger intensities of the NH3 core-hole decays as a function of Auger electron kinetic energy. DCH→CVV: the transition from the N1s−2 DCH state to the N1s−1 CVV states, CVV→VVVV: the transition from the N1s−1 CVV states to the VVVV states, SCH→VV: the Auger decay of the N1s−1 SCH state. Expt.: experimental Auger spectrum of Eland et al. 10 The other details are the same as in Fig. 2.

Image of FIG. 6.
FIG. 6.

(Upper panel) 2D intensity of the two-step Auger decays of the NH3 N1s−2 DCH state, as functions of kinetic energies of the 1st and 2nd Auger electrons. (Lower panel) 2D Auger intensity as functions of CVV and VVVV binding energies converted from the 2D spectrum in the upper panel. The other details are the same as in Fig. 3.

Image of FIG. 7.
FIG. 7.

Integrated 1D Auger intensities as a function of CVV binding energy (upper panel) and VVVV binding energy (lower panel) obtained by integrating the 2D Auger spectrum in the lower panel of Fig. 6. The other details are the same as in Fig. 4.

Image of FIG. 8.
FIG. 8.

(Upper panel) The Auger intensities for the O1s core-hole decays of H2CO molecule, which include the Auger decays of the H2CO O1s−2 ss-DCH state, the C1s−1O1s−1 ts-DCH states, and the O1s−1 CVV states. (Lower panel) The Auger intensities for the C1s core-hole decays of H2CO molecule, which include the Auger decays of the H2CO C1s−2 ss-DCH state, the C1s−1O1s−1 ts-DCH states, and the C1s−1 CVV states. The other details are the same as in Fig. 2.

Image of FIG. 9.
FIG. 9.

(Upper panel) 2D intensity of the two-step Auger decays of the H2CO C1s−2 ss-DCH state as functions of kinetic energies of the 1st and the 2nd Auger electrons. (Lower panel) 2D intensity of the two-step Auger decays of the H2CO O1s−2 ss-DCH state, as functions of kinetic energies of the 1st and 2nd Auger electrons. The other details are the same as in Fig. 3.

Image of FIG. 10.
FIG. 10.

(Upper panel) 2D Auger intensity of the H2CO C1s−2 ss-DCH decay as functions of CVV and VVVV binding energies, converted from the 2D spectrum in the upper panel of Fig. 9. (Lower panel) 2D Auger intensity of the H2CO O1s−2 ss-DCH decay as functions of CVV and VVVV binding energies converted from the 2D spectrum in the lower panel of Fig. 9. The other details are the same as in Fig. 3.

Image of FIG. 11.
FIG. 11.

2D Auger spectra of the two-step Auger decays of the H2CO C1s−1O1s−1 ts-DCH states. Panel (a): 2D spectrum with the 1st Auger transitions from the C1s−1O1s−1 state to the C1s−1 CVV states and the 2nd transitions from the C1s−1 CVV states to the VVVV states. Panel (b): 2D spectrum with the 1st Auger transitions from the C1s−1O1s−1 state to the O1s−1 CVV states and the 2nd transitions from the O1s−1 CVV states to the VVVV states. Panel (c): 2D Auger intensity as functions of C1s and O1s Auger electron energies, obtained by adding the intensities of two different Auger decay pathways in the panels (a) and (b).

Tables

Generic image for table
Table I.

Expressions of Auger decay amplitude t for transitions from ss-DCH, singlet ts-DCH and triplet ts-DCH states to CVV state, with assumptions of single configurational wave functions and frozen orbitals. “CVV S = 1/2 (S)” represents doublet CVV state with singlet intermediate spin coupling of valence electrons, and “CVV S = 1/2 (T)” represents doublet CVV state with triplet intermediate spin coupling of valence electrons. v and w refer to orbitals involved in the valence hole creation, c stands for inner-shell orbital involved in the core-hole decay, and k represents continuum orbital of Auger electron.

Generic image for table
Table II.

Representative CVV states of CH4 molecule. Energy refers to the ionization energy with respect to the neutral ground state of CH4. Intermediate spin means spin coupling in valence electrons, where S and T represent singlet and triplet, respectively.

Generic image for table
Table III.

Representative CVV states of NH3 molecule. The other details are the same as in Table II.

Generic image for table
Table IV.

Low-lying C1s−1 CVV states of H2CO molecule. C1s−2, C1s−1O1s−1 (S), and C1s−1O1s−1 (T) are the initial states of the 1st Auger transitions, and represent the C1s−2 ss-DCH state, the singlet and triplet C1s−1O1s−1 ts-DCH states, respectively. The other details are the same as in Table II.

Generic image for table
Table V.

Low-lying O1s−1 CVV states of H2CO molecule. The other details are the same as in Table IV.

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/content/aip/journal/jcp/135/15/10.1063/1.3651082
2011-10-20
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Auger decay of molecular double core-hole state
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/15/10.1063/1.3651082
10.1063/1.3651082
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