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The role of the F spin-orbit excited...

Tzeng, Yi-Ren.

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The role of the F spin-orbit excited state in the F+H(2) and F+HD reactions.

Record Type:	Electronic resources : Monograph/item
Title/Author:	The role of the F spin-orbit excited state in the F+H(2) and F+HD reactions./
Author:	Tzeng, Yi-Ren.
Description:	124 p.
Notes:	Source: Dissertation Abstracts International, Volume: 65-07, Section: B, page: 3477.
Contained By:	Dissertation Abstracts International65-07B.
Subject:	Chemistry, Physical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3139077
ISBN:	0496862243

The role of the F spin-orbit excited state in the F+H(2) and F+HD reactions.
Tzeng, Yi-Ren.

The role of the F spin-orbit excited state in the F+H(2) and F+HD reactions. - 124 p.

Source: Dissertation Abstracts International, Volume: 65-07, Section: B, page: 3477.

Thesis (Ph.D.)--University of Maryland, College Park, 2004.

In this dissertation we study the role of the F spin-orbit excited state (F*) in the F + H2 and F + HD reactions using quantum mechanical calculations. The calculations involve multiple potential energy surfaces (the Alexander-Stark-Werner, or ASW, PESs), and include an accurate treatment of the couplings (non-adiabatic, spin-orbit, and Coriolis) among all three electronic states.

ISBN: 0496862243Subjects--Topical Terms:

560527
Chemistry, Physical.

The role of the F spin-orbit excited state in the F+H(2) and F+HD reactions.
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020 $a 0496862243
035 $a (UnM)AAI3139077
035 $a AAI3139077
040 $a UnM $c UnM
100 1 $a Tzeng, Yi-Ren. $3 1935786
245 1 4 $a The role of the F spin-orbit excited state in the F+H(2) and F+HD reactions.
300 $a 124 p.
500 $a Source: Dissertation Abstracts International, Volume: 65-07, Section: B, page: 3477.
500 $a Chair: Millard H. Alexander.
502 $a Thesis (Ph.D.)--University of Maryland, College Park, 2004.
520 $a In this dissertation we study the role of the F spin-orbit excited state (F*) in the F + H2 and F + HD reactions using quantum mechanical calculations. The calculations involve multiple potential energy surfaces (the Alexander-Stark-Werner, or ASW, PESs), and include an accurate treatment of the couplings (non-adiabatic, spin-orbit, and Coriolis) among all three electronic states.
520 $a For the F + H2 reaction, we calculate the center-of-mass differential cross sections and laboratory-frame angular distributions at the four different combinations of collision energies and hydrogen isotopomer investigated in the experiments of Neumark et al. [J. Chem. Phys., 82, 3045 (1985)]. Comparisons with the calculations on the Stark-Werner (SW) and Hartke-Stark-Werner (HSW) PESs, which are limited to the lowest electronically adiabatic state, show that non-adiabatic couplings greatly reduce backward scattering. Surprisingly, we find the shapes of both the CM DCSs and LAB ADs are insensitive to the fraction of F* presented in the F beam.
520 $a For the F + HD reaction, we calculate the excitation functions and product translational energy distribution functions to study the reactivity of F*. Comparisons with the experiment by Liu and co-workers [J. Chem. Phys., 113, 3633 (2000)] confirm the relatively low reactivity of spin-orbit excited state (F*) atoms. Excellent agreement with the experiment is obtained under the assumption that the F*:F concentration ratio equals 0.16:0.84 in the molecular beam, which corresponds to a thermal equilibrium of the two spin-orbit states at the experimental temperature (600K). From the accurate calculation of the F* reactivity and its relatively small contribution to the overall reactivity of the reaction, we attribute discrepancies between calculation and experiment to an inadequacy in the simulation of the reactivity of the F ground state, likely a result of the residual errors in the ground electronic potential energy surface.
590 $a School code: 0117.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Physics, Molecular. $3 1018648
690 $a 0494
690 $a 0609
710 2 0 $a University of Maryland, College Park. $3 657686
773 0 $t Dissertation Abstracts International $g 65-07B.
790 1 0 $a Alexander, Millard H., $e advisor
790 $a 0117
791 $a Ph.D.
792 $a 2004
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3139077