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Rovibrational dynamics of the strontium molecule in the , c3Π u , and manifold from state-of-the-art ab initio calculations
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10.1063/1.4713939
/content/aip/journal/jcp/136/19/10.1063/1.4713939
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/19/10.1063/1.4713939

Figures

Image of FIG. 1.
FIG. 1.

Ab initio potential energy curves for the , c3Π u , , and states of the strontium dimer.

Image of FIG. 2.
FIG. 2.

Nonadiabatic matrix elements (left-hand panel) and spin-orbit coupling matrix elements (right-hand panel) as functions of the interatomic distance R.

Image of FIG. 3.
FIG. 3.

Relativistic potential energy curves for the lowest and 1 u states of the strontium dimer. The dots represent the effective empirical potential fitted to the high-resolution Fourier transform spectroscopic data of Ref. 6.

Image of FIG. 4.
FIG. 4.

Transition dipole moments between the ground electronic state and the excited states of Sr2 in the non-relativistic basis (left-hand panel) and the relativistic basis (right-hand panel) as functions of the interatomic distance R.

Image of FIG. 5.
FIG. 5.

Left-hand panel: Comparison of the original potential with the fitted one to the experimental data6 for J′ = 1. The solid blue line shows the absolute difference, ΔV = V fitted-V abinitio , while the green dashed line shows the relative difference, . Right-hand panel: the same for the spin-orbit coupling term .

Image of FIG. 6.
FIG. 6.

Population of the c3Π u and components of the rovibrational levels lying below the 1S0 + 3P1 asymptote.

Image of FIG. 7.
FIG. 7.

Rotational constant of the rovibrational levels for J = 1′ (left-hand panel) and rotational spacing, defined by ΔE vJ /(4J − 2) (right-hand panel).

Image of FIG. 8.
FIG. 8.

Line strengths corresponding to the P (red solid) and R (blue dashed) branches in the band ν′ = 18 ← ν″ = 27 (upper panel) and ν′ = 19 ← ν″ = 27 (lower panel). The spectral lines in the figures are labeled by the rotational quantum number J″ of the initial state.

Image of FIG. 9.
FIG. 9.

Widths of the Feshbach resonances as a function of the population of the c3Π u state and scaling parameter λ of the spin-orbit term .

Tables

Generic image for table
Table I.

Parameters of the analytical fits of the , , c3Π u , and potentials (in atomic units) for Sr2. Numbers in parentheses denote the power of 10.

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Table II.

Parameters of the analytical fits of the spin-orbit coupling matrix elements (in atomic units) for Sr2. Numbers in parentheses denote the power of 10.

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Table III.

Excitation energies (in cm−1) for the low-lying energy levels of strontium atom.

Generic image for table
Table IV.

Comparison of the present and most recent theoretical and experimental values of the lifetimes of low-lying excited states of strontium atom.

Generic image for table
Table V.

Spectroscopic characteristics of the non-relativistic electronic states of Sr2 dimer.

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Table VI.

Spectroscopic characteristics of the relativistic electronic states of Sr2 dimer.

Generic image for table
Table VII.

Positions (relative to the 1S0 + 3P1 threshold), widths, and lifetimes of the Feshbach resonances of 88Sr2 above the 1S0 + 3P1 dissociation limit.

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/content/aip/journal/jcp/136/19/10.1063/1.4713939
2012-05-18
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rovibrational dynamics of the strontium molecule in the AΣu+1, c3Πu, and aΣu+3 manifold from state-of-the-art ab initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/19/10.1063/1.4713939
10.1063/1.4713939
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