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Theoretical investigations of the electronic states of NaXe: A comparative study
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10.1063/1.4769286
/content/aip/journal/jcp/137/22/10.1063/1.4769286
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4769286

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curves (PECs) correlating to the Na(3p)+Xe asymptote computed using MRCI+Q (open squares), RCCSD(T) (full squares) levels of theory, and the one-electron pseudopotential treatment (solid line). The energy zero is the lowest dissociation limit Na(3s 2 S)+Xe(1 S)). The MRCI+Q potential curves were shifted to match the experimental dissociation limits.

Image of FIG. 2.
FIG. 2.

Same caption as Figure 1 for the Na(4s)+Xe asymptote.

Image of FIG. 3.
FIG. 3.

Same caption as Figure 1 for the Na(3d)+Xe asymptote. The three panels from left to right correspond to the 2Σ+, 2Π, and 2Δ manifolds, respectively.

Image of FIG. 4.
FIG. 4.

PECs of the upper 2Σ+ electronic states of NaXe computed using the one-electron model. The energy zero is the lowest dissociation limit Na(3s 2 S)+Xe(1 S)). The thick-dashed line corresponds to the CCSD(T) PEC of the NaXe+ ground state cation.

Image of FIG. 5.
FIG. 5.

Same caption as Figure 4 for the 2Π upper electronic states.

Image of FIG. 6.
FIG. 6.

Same caption as Figure 4 for the 2Δ upper electronic states.

Image of FIG. 7.
FIG. 7.

Long range behavior of the PECs of the 2Σ+ electronic states of NaXe dissociating into 4d/4f/5p (left) and 5d/5f (right) asymptotes using the one-electron model. The energy zero is the lowest dissociation limit.

Image of FIG. 8.
FIG. 8.

Evolution of the dipole moments of the electronic states of NaXe. The top panels correspond to the analysis of MRCI wavefunction, whereas those at bottom correspond to the one-electron pseudopotential model data. The two left panels display the dipole moments associated with the B 2Σ+, 32Σ+, and 42Σ+ states as labeled in the figure. The two right panels display these dipole moments for the 22Π, 32Π, and 12Δ states.

Tables

Generic image for table
Table I.

ECP10+CPP atomic transitions versus spin average experimental data 61 for atomic sodium.

Generic image for table
Table II.

Equilibrium distances R e , dissociation energy D e , and spectroscopic constants (ω e e x e ) of the electronic ground state X 1Σ+ of NaXe+. When relevant, the ECP labels are given for Xe and Na, respectively.

Generic image for table
Table III.

Spectroscopic data for the NaXe states dissociating into Na(3s, 3p)+Xe. When relevant, the ECP labels are given for Xe and Na, respectively. The MRCI+Q T e value between parentheses includes the shift of the asymptotic error. MP label indicates model potentials results (single electron treatments) of other authors.

Generic image for table
Table IV.

Spectroscopic data for NaXe states dissociating into Na(4s,3d)+Xe. When relevant, the ECP labels are given for Xe and Na, respectively. The MRCI+Q T e value between parentheses includes the shift of the asymptotic error.

Generic image for table
Table V.

Spectroscopic constants for states of NaXe dissociating into Na(3d, 4p, 5s, 4f, 4d, 5p, 6s, 5p, 5f, and 5d)+Xe calculated from the one-electron pseudopotential model. The atomic asymptotes correspond to adiabatic correlation.

Generic image for table
Table VI.

Spectroscopic constants for long range minima of states of NaXe dissociating to Na levels in the range 3d-5f calculated from ECP54/ECP10 single electron model. The atomic asymptotes correspond to adiabatic correlation.

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/content/aip/journal/jcp/137/22/10.1063/1.4769286
2012-12-13
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical investigations of the electronic states of NaXe: A comparative study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4769286
10.1063/1.4769286
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