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Direct deperturbation analysis of the complex of isotopomers
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10.1063/1.2125747
/content/aip/journal/jcp/123/20/10.1063/1.2125747
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/20/10.1063/1.2125747

Figures

Image of FIG. 1.
FIG. 1.

(a) Schema of the adiabatic potential-energy curves for the lowest electronic states of LiAr (Refs. 14 and 16) and (b) long-range behavior of the and states of isotopomer.

Image of FIG. 2.
FIG. 2.

(a) The diagonal spin-orbit splitting of the state and (b) the off-diagonal spin-orbit coupling matrix elements between the and , states of LiAr.

Image of FIG. 3.
FIG. 3.

(a) The ab initio angular coupling and (b) transition dipole moments between the , , and states of isotopomer.

Image of FIG. 4.
FIG. 4.

Histograms of the deviations of the ICCA rovibronic term values from their experimental counterparts for (a) and (b) isotopomers. The histogram (c) was obtained by neglecting of the perturbations for the isotopomer. denotes the number of terms.

Tables

Generic image for table
Table I.

The resulting parameters of the empirical PEC for the state of ( and in , , and in angstrom, in , and in ). The value is referred to the ground ; level of the state. The estimated standard deviations are given in parenthesis while a strong correlation between the and parameters is observed.

Generic image for table
Table II.

The resulting parameters (in ) of the correction function for the state of (, , and in angstrom). The total empirical PEC for the state is available from EPAPS archive and website (Ref. 45).

Generic image for table
Table III.

The resulting parameters of the diagonal and off-diagonal spin-orbit coupling functions.

Generic image for table
Table IV.

Equilibrium distance (angstrom), well depth , and dispersion coefficients and for the and states of LiAr.

Generic image for table
Table V.

Experimental (Ref. 14) and calculated spin-rotation splitting parameters (in ) for the ground state of the isotopomers.

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/content/aip/journal/jcp/123/20/10.1063/1.2125747
2005-11-22
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Direct deperturbation analysis of the AΠ2∼BΣ+2 complex of LiAr7,6 isotopomers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/20/10.1063/1.2125747
10.1063/1.2125747
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