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Ab initio and long-range investigation of the Ω(+/−) states of NaK dissociating adiabatically up to Na(3s 2S1/2) + K(3d 2D3/2)
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10.1063/1.3607964
/content/aip/journal/jcp/135/2/10.1063/1.3607964
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/2/10.1063/1.3607964

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curves for the 1,3Λ(+)(+/−) states dissociating adiabatically to Na(3s 2S1/2) + K(4p 2PJ). (a) In the range 2–10 Å; the Ω(+/−) components (marked by points) are quoted in brackets for each 1,3Λ(+) state and for various ranges of R; points ● for Ω = 0+, points ▲ for Ω = 0, points ○ for Ω = 1, and points × for Ω = 2. (b) In the range 8–20 Å; long-dashed lines for Ω = 0+, short-dashed lines for Ω = 0, full lines for Ω = 1, dotted line for Ω = 2. The 1,3Λ(+) states are indicated by points; points □ for (2)1Σ+, points ■ for (2)3Σ+, points * for (1)1Π, and points × for (1)3Π.

Image of FIG. 2.
FIG. 2.

Potential energy curves for the 1,3Λ(+)(+/−) states dissociating adiabatically to Na(3p 2PJ) + K(4s 2S1/2) and for the (4)1Σ+ state dissociating adiabatically to Na(3s 2S1/2) + K(5s2S1/2). (a) In the range 4–13 Å; the Ω(+/−) components (marked by points) are quoted in brackets for each 1,3Λ(+) state and for various ranges of R; points ● for Ω = 0+, points × for Ω = 0, points ○ for Ω = 1, and points Δ for Ω = 2. The range 9–13 Å is enlarged in the insert, showing the crossings of the (2)3Π with the (3)3Σ+ and the (3)1Σ+ PECs. (b) In the range 8–18 Å; long-dashed lines for Ω = 0+, short-dashed lines for Ω = 0, full lines for Ω = 1, dotted line for Ω = 2. The 1,3Λ(+) states are indicated by points; points □ for (3)1Σ+, points ■ for (3)3Σ+, points * for (2)1Π, and points × for (2)3Π.

Image of FIG. 3.
FIG. 3.

Energy differences E ab initio –ELR for the Ω states corresponding to the dissociation limit K(4s2S1/2) + Na(3p 2PJ), for ELR evaluated with literature Cn (lines) or with fitted Cn (points). Full lines and × points for the three Ω = 1 states, dashed-dotted lines and ■ points for the two Ω = 0+ states, dashed lines and o points for the two Ω = 0 states and dotted line and ● points for the Ω = 2 state. The position of the Le Roy limit is indicated by a vertical line.

Tables

Generic image for table
Table I.

The 2S+1Λ(+) and Ω(+/−) molecular states correlated adiabatically to the dissociation limits up to K(3d 2D3/2) + Na(3s 2S1/2). Experimental dissociation energies ΔE measured from the lowest limit are quoted, together with that for the next asymptote.

Generic image for table
Table II.

Transition energies Te (in cm−1) evaluated from the bottom of the ground state (1)0+, equilibrium distances Re (in Å), 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 hump) for the Ω(+/−) states. Dissociation limits are quoted through K(nl 2LJ) + Na(n′l2L′J′). 2S+1Λ(+) main parents as well as crossings between 2S+1Λ(+) states, identified at the position of the structure (well or hump) are quoted in the last column.

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/content/aip/journal/jcp/135/2/10.1063/1.3607964
2011-07-13
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio and long-range investigation of the Ω(+/−) states of NaK dissociating adiabatically up to Na(3s2S1/2) + K(3d2D3/2)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/2/10.1063/1.3607964
10.1063/1.3607964
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