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Calculation of accurate permanent dipole moments of the lowest states of heteronuclear alkali dimers using extended basis sets
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10.1063/1.1903944
/content/aip/journal/jcp/122/20/10.1063/1.1903944
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/20/10.1063/1.1903944

Figures

Image of FIG. 1.
FIG. 1.

(Color online.) The potential curves [including only the term of ] around their minimum for (a) the and (b) the states of RbCs, as obtained through the three approaches (black full lines), (red dashed lines), (blue dashed line with dots), described in the text. In (a), results for and approaches are superimposed. In addition, the black dot-dashed lines represent for both states, in case .

Image of FIG. 2.
FIG. 2.

(Color online.) The permanent electric dipole moments (in debye) of (a) the (b) the states, in RbCs, as obtained through the three approaches , , , described in the text.

Image of FIG. 3.
FIG. 3.

(Color online.) The permanent electric dipole moments (in debye) of (a) the state, (b) the state, as functions of the internuclear distance, obtained from calculation . Results are displayed in black for Li coumpounds (dashed line for LiNa, dot-dashed line for LiK, double-dot-dashed line for LiRb, full line for LiCs), in red for Na compounds (open circles for NaK, upper triangles for NaRb, closed circles for NaCs), and in blue for K compounds (lower open triangles for KRb, crosses for KCs) and for RbCs (lower closed triangles).

Image of FIG. 4.
FIG. 4.

(Color online.) The permanent electric dipole moments (in debye) of the state of the mixed alkali pairs as functions of the vibrational level, obtained from calculations . The color and line code is the same than in Fig. 3.

Image of FIG. 5.
FIG. 5.

(Color online.) The permanent electric dipole moments (in debye) of (a) the state, (b) the state of KRb as functions of the internuclear distance, obtained from calculations (full line) and (dashed line). Our results are compared to other available theoretical determinations: nonrelativistic (open circles) and relativistic (closed circles) results from Ref. 57, and nonrelativistic results from Refs. 47 and 76 (dot-dashed blue line). The vertical dashed line in (b) panel indicates the location of the repulsive wall of the potential at the energy of its dissociation limit.

Tables

Generic image for table
Table I.

Gaussian basis sets for each studied alkali atom. The contractions are specified in brackets for the basis. The basis is set up only for Cs.

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Table II.

Exponents of the Gaussian functions introduced in the various basis , , . When appropriate, contracted orbitals are displayed in brackets, with contraction coefficients in parentheses.

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Table III.

Dipole polarizabilities and semiempirical cutoff parameters introduced in the basis , , . For previously published basis , the authors used the theoretical values reported in the quoted references for , while for basis we used instead the experimental values of Wilson et al. (Ref. 72). Note that for Cs, Allouche and co-workers (Refs. 38 and 75) referred to Wilson et al. but did not actually use his value.

Generic image for table
Table IV.

Differences (in ) between computed and experimental atomic binding energies for , , and basis sets. Experimental values are taken from Refs. 65–67.

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Table V.

Size of the molecular basis set generated from methods , , and .

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Table VI.

Computed permanent dipole moments of the state (in debye) at equilibrium distances , at the minimum distance (in atomic units), and for the level of the state. Our results are compared to available experimental and theoretical values.

Generic image for table
Table VII.

Contribution (in ) of the and terms around the equilibrium distance of the KRb and RbCs ground state. The term is estimated following Eq. (1) and parameters from method . Both results (labeled as and ) from Ref. 68 are displayed.

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2005-05-20
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Calculation of accurate permanent dipole moments of the lowest Σ+1,3 states of heteronuclear alkali dimers using extended basis sets
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/20/10.1063/1.1903944
10.1063/1.1903944
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