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Theoretical studies of highly excite...

Wilkins, Angela D.

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Theoretical studies of highly excited triplet states of sodium-potassium.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Theoretical studies of highly excited triplet states of sodium-potassium./
Author:	Wilkins, Angela D.
Description:	132 p.
Notes:	Source: Dissertation Abstracts International, Volume: 68-10, Section: B, page: 6738.
Contained By:	Dissertation Abstracts International68-10B.
Subject:	Physics, Molecular. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3285756
ISBN:	9780549279150

Theoretical studies of highly excited triplet states of sodium-potassium.
Wilkins, Angela D.

Theoretical studies of highly excited triplet states of sodium-potassium. - 132 p.

Source: Dissertation Abstracts International, Volume: 68-10, Section: B, page: 6738.

Thesis (Ph.D.)--Lehigh University, 2007.

Calculations have been performed to investigate the fine and hyperfine structure of highly excited triplet states of the NaK molecule. Prof. Huennekens' AMO group observed high-resolution spectra of numerous ro-vibrational levels (v, N) of various triplet states of the NaK molecule. The experimental measurements of the fine and hyperfine structure of the 1 3Delta and 33pi states were analyzed to determine the values of the spin-orbit constant Av and the Fermi constant bF. The fine and hyperfine structure of the 43Sigma+ state was analyzed to determine the values of the Fermi contact constant bF and the spin-rotation constant gamma. A theoretical model was formed to treat the intermediate angular momentum coupling in these electronic states. The model Hamiltonian developed to fit the experimental data, agreed well with the data. The 33pi state is a special case since it is a double well state. The spin-orbit constant Av and the hyperfine constant bF were determined for each region of the 33pi potential curve. The 4 3Sigma+ state was unique since there was no spin-orbit coupling (Λ = 0). The spin-rotation interaction (gammaR · S) had to be considered to understand the ro-vibrational levels. In the case of the 1 3Delta state, the measured fine and hyperfine structure for large v exhibits anomalous behavior due to the mixing with the 1 1Delta states. The highest levels measured (v = 59) lie within 4 cm-1 of the dissociation limit. The theoretical method was extended to treat the 1 3Delta-1 1Delta interaction, and the results provide an accurate representation of the complicated patterns that arise for v ≤ 50. The 1 3Delta levels in the range v = 46-49 show clear effects of the 1 3Delta-1 1Delta coupling.

ISBN: 9780549279150Subjects--Topical Terms:

1018648
Physics, Molecular.

Theoretical studies of highly excited triplet states of sodium-potassium.
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020 $a 9780549279150
035 $a (UMI)AAI3285756
035 $a AAI3285756
040 $a UMI $c UMI
100 1 $a Wilkins, Angela D. $3 1266248
245 1 0 $a Theoretical studies of highly excited triplet states of sodium-potassium.
300 $a 132 p.
500 $a Source: Dissertation Abstracts International, Volume: 68-10, Section: B, page: 6738.
502 $a Thesis (Ph.D.)--Lehigh University, 2007.
520 $a Calculations have been performed to investigate the fine and hyperfine structure of highly excited triplet states of the NaK molecule. Prof. Huennekens' AMO group observed high-resolution spectra of numerous ro-vibrational levels (v, N) of various triplet states of the NaK molecule. The experimental measurements of the fine and hyperfine structure of the 1 3Delta and 33pi states were analyzed to determine the values of the spin-orbit constant Av and the Fermi constant bF. The fine and hyperfine structure of the 43Sigma+ state was analyzed to determine the values of the Fermi contact constant bF and the spin-rotation constant gamma. A theoretical model was formed to treat the intermediate angular momentum coupling in these electronic states. The model Hamiltonian developed to fit the experimental data, agreed well with the data. The 33pi state is a special case since it is a double well state. The spin-orbit constant Av and the hyperfine constant bF were determined for each region of the 33pi potential curve. The 4 3Sigma+ state was unique since there was no spin-orbit coupling (Λ = 0). The spin-rotation interaction (gammaR · S) had to be considered to understand the ro-vibrational levels. In the case of the 1 3Delta state, the measured fine and hyperfine structure for large v exhibits anomalous behavior due to the mixing with the 1 1Delta states. The highest levels measured (v = 59) lie within 4 cm-1 of the dissociation limit. The theoretical method was extended to treat the 1 3Delta-1 1Delta interaction, and the results provide an accurate representation of the complicated patterns that arise for v ≤ 50. The 1 3Delta levels in the range v = 46-49 show clear effects of the 1 3Delta-1 1Delta coupling.
520 $a Ab initio calculations of the spin-orbit coupling for excited triplet states of NaK were performed using the GAMESS electronic structure codes. The spin-orbit coupling constants were determined as a function of the internuclear separation R. These coupling constants were convoluted with vibrational wave functions for comparison with experimental spin-orbit constants, which depend on v. The theoretical results compare well with the experimental spin-orbit values.
590 $a School code: 0105.
650 4 $a Physics, Molecular. $3 1018648
650 4 $a Physics, Theory. $3 1019422
690 $a 0609
690 $a 0753
710 2 $a Lehigh University. $3 515436
773 0 $t Dissertation Abstracts International $g 68-10B.
790 $a 0105
791 $a Ph.D.
792 $a 2007
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3285756