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Transition dipole moments between the low-lying Ωg,u (+/−) states of the Rb2 and Cs2 molecules
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10.1063/1.3694014
/content/aip/journal/jcp/136/11/10.1063/1.3694014
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/11/10.1063/1.3694014

Figures

Image of FIG. 1.
FIG. 1.

TDM (absolute values in a.u.) for the X1Σ+ g/(1,2)1Σ+ u and X1Σ+ g/(1,2)1Πu transitions for the molecule Rb2. Previous results from Beuc et al. (Ref. 20) are shown.

Image of FIG. 2.
FIG. 2.

TDM (absolute values in a.u.) for the a3Σ+ u/(1,2)3Σ+ g and a3Σ+ u/(1,2)3Πg transitions for the molecule Rb2. Previous results from Beuc et al. (Ref. 20) are shown.

Image of FIG. 3.
FIG. 3.

TDM (absolute values in a.u.) for the X(1)0+ g/(1,2)0+ u transitions for the molecule Rb2. The TDM for the X1Σ+ g/(1)1Σ+ u transition is also shown.

Image of FIG. 4.
FIG. 4.

PECs for the (1,2)1Σ+ u, (1,2)3Πu, and (1-4) 0+ u states of the molecule Rb2.

Image of FIG. 5.
FIG. 5.

TDM (absolute values in a.u.) for the X(1)0+ g/(3,4)0+ u transitions for the molecule Rb2. The TDM for the X1Σ+ g/(2)1Σ+ u transition is also shown.

Image of FIG. 6.
FIG. 6.

PECs for the (1)3Σ+ g, (1)3Πg, and (1,2) 0 g states of the molecule Rb2.

Image of FIG. 7.
FIG. 7.

TDM (absolute values in a.u.) for the (1)0 u/(1,2)0 g transitions for the molecule Rb2. The TDM for the (1)3Σ+ u/(1)3Σ+ g transition is also shown.

Image of FIG. 8.
FIG. 8.

PECs for the (1,2)1Σ+ u, (1,2)3Πu, and (1-4) 0+ u states of the molecule Cs2.

Image of FIG. 9.
FIG. 9.

TDM (absolute values in a.u.) for the X(1)0+ g/(1,2)0+ u transitions for the molecule Cs2. The TDM for the X1Σ+ g/(1)1Σ+ u transition is also shown.

Image of FIG. 10.
FIG. 10.

TDM (absolute values in a.u.) for the X(1)0+ g/(3,4)0+ u transitions for the molecule Cs2. The TDM for the X1Σ+ g/(2)1Σ+ u transition is also shown.

Image of FIG. 11.
FIG. 11.

TDM (absolute values in a.u.) for the (1)0 u/(1,2)0 g transitions for the molecule Cs2. The TDM for the (1)3Σ+ u/(1)3Σ+ g transition is also shown.

Image of FIG. 12.
FIG. 12.

PECs for the (1,2)3Σ+ g, (1)3Πg, and (1,2) 0 g states of the molecule Cs2.

Tables

Generic image for table
Table I.

Gaussian basis sets and cutoff radiis used for Rb and Cs.

Generic image for table
Table II.

Atomic energies for the lowest states of Rb and Cs. Some atomic transition dipole moments are quoted.

Generic image for table
Table III.

Ωg,u (+/−) molecular states correlating adiabatically to the dissociation limits up to Rb(5s 2S1/2)+ Rb(4d 2D 3/2) and their 2S+1Λg,u (+) parents at large R.

Generic image for table
Table III.

Ωg,u (+/−) molecular states correlating adiabatically to the dissociation limits up to Cs(6s 2S1/2)+ Cs(5d 2D 5/2) and their 2S+1Λg,u (+) parents at large R.

Generic image for table
Table IV.

Transition energies Te (in cm−1) evaluated from the bottom of the ground state (1)1Σ+ g, equilibrium distances Re (in Å), rotational constants Be (in cm−1), harmonic frequencies ω e (in cm−1) and differences De (in cm−1) between the energy at the adiabatic dissociation limit and the energy at the position of the identified structure (well or barrier) for the Λ g,u (+) states of the Rb2 molecule. Dissociation limits are quoted through nl 2L+n l 2L.

Generic image for table
Table IV.

Transition energies Te (in cm−1) evaluated from the bottom of the ground state (1)1Σ+ g, equilibrium distances Re (in Å), rotational constants Be (in cm−1), harmonic frequencies ω e (in cm−1) and differences De (in cm−1) between the energy at the adiabatic dissociation limit and the energy at the position of the identified structure (well or barrier) for the Λ g,u (+) states of the Cs2 molecule, Dissociation limits are quoted through nl 2L+n l 2L.

Generic image for table
Table V.

Transition energies Te (in cm−1) evaluated from the bottom of the ground state (1)0+ g, equilibrium distances Re (in Å), rotational constants Be (in cm−1), harmonic frequencies ω e (in cm−1) and differences De (in cm−1) between the energy at the adiabatic dissociation limit and the energy at the position of the identified structure (well or barrier) for the Ω g,u (+/−) states of the Rb2 molecule. Dissociation limits are quoted through nl 2LJ + n l 2L J .

Generic image for table
Table V.

Transition energies Te (in cm−1), for Cs2 molecule, evaluated from the bottom of the ground state (1)0+ g, equilibrium distances Re (in Å), rotational constants Be (in cm−1), harmonic frequencies ω e (in cm−1) and differences De (in cm−1) between the energy at the adiabatic dissociation limit and the energy at the position of the identified structure (well or barrier) for the Ω g,u (+/−) states of the Cs2 molecule. Dissociation limits are quoted through nl 2LJ + n l 2L J .

Generic image for table
Table VI.

Comparison between present theoretical values and the experimental spectroscopic constants for Ω g,u (+/−) states of the Rb2 molecule.

Generic image for table
Table VII.

Comparison between present theoretical values and literature data for the energy splitting in (cm−1), between (v = 1) levels for the various Ω components of the (1)3Πg state of the Rb2 molecule.

Generic image for table
Table VIII.

Comparison between present theoretical values and experimental spectroscopic constants for Ω g,u (+/−) states of the Cs2 molecule.

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/content/aip/journal/jcp/136/11/10.1063/1.3694014
2012-03-15
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Transition dipole moments between the low-lying Ωg,u(+/−) states of the Rb2 and Cs2 molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/11/10.1063/1.3694014
10.1063/1.3694014
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