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Quantum mechanical investigation on ...

Tao, Liang.

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Quantum mechanical investigation on the vibrational relaxation of hydrogen fluoride in collisions with hydrogen atoms.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Quantum mechanical investigation on the vibrational relaxation of hydrogen fluoride in collisions with hydrogen atoms./
Author:	Tao, Liang.
Description:	103 p.
Notes:	Adviser: Millard H. Alexander.
Contained By:	Dissertation Abstracts International68-04B.
Subject:	Chemistry, Physical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3260490

Quantum mechanical investigation on the vibrational relaxation of hydrogen fluoride in collisions with hydrogen atoms.
Tao, Liang.

Quantum mechanical investigation on the vibrational relaxation of hydrogen fluoride in collisions with hydrogen atoms. - 103 p.

Adviser: Millard H. Alexander.

Thesis (Ph.D.)--University of Maryland, College Park, 2007.

We attribute discrepancies between early fluorescence experiments and quasi-classical trajectory calculations to accuracies in the approximate potential energy surface used, in particular inaccuracies in the predicted barrier heights.Subjects--Topical Terms:

560527
Chemistry, Physical.

Quantum mechanical investigation on the vibrational relaxation of hydrogen fluoride in collisions with hydrogen atoms.
LDR:02627nam 2200301 a 45 001 962372
005 20110830
008 110831s2007 ||||||||||||||||| ||eng d
035 $a (UMI)AAI3260490
035 $a AAI3260490
040 $a UMI $c UMI
100 1 $a Tao, Liang. $3 1285420
245 1 0 $a Quantum mechanical investigation on the vibrational relaxation of hydrogen fluoride in collisions with hydrogen atoms.
300 $a 103 p.
500 $a Adviser: Millard H. Alexander.
500 $a Source: Dissertation Abstracts International, Volume: 68-04, Section: B, page: 2384.
502 $a Thesis (Ph.D.)--University of Maryland, College Park, 2007.
520 $a We attribute discrepancies between early fluorescence experiments and quasi-classical trajectory calculations to accuracies in the approximate potential energy surface used, in particular inaccuracies in the predicted barrier heights.
520 $a We investigate the vibrational relaxation of HF(v=2-5) in collisions with H atoms by means of fully-quantum reactive scattering calculations. Our calculations are based on the global ab initio potential energy surface of Stark and Werner which includes, specifically, an accurate description on the reaction barrier and the van der Waals wells in the reactant and product arrangements.
520 $a By suitable linear combinations of the definite parity basis functions, we are able to separate the nominally indistinguishable inelastic relaxation pathways: (1) Inelastic vibrational relaxation unaccompanied by H atom exchange H'+HFv →H'+HFv' <v (2) Inelastic vibrational relaxation accompanied by H atom exchange H'+HFv →H'+H'Fv '<v In addition, reactive quenching also contributes to the overall vibrational removal of H'+HFv →H2v'=0 +F We report state-to-state and overall integral cross sections for each of these channels. The dominant removal process corresponds to vibrational relaxation without H-atom exchange. The magnitude of the vibrational relaxation cross sections are in reasonable overall agreement with the limited experimental data.
520 $a We also observe sharp structure in the energy dependence of the HF(v=3) removal cross sections. We use an adiabatic-bender analysis to assign this structure to scattering resonances arising from quasi-bound van der Waals states in the HF-H entrance valley.
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 $a University of Maryland, College Park. $b Chemical Physics. $3 1285421
773 0 $t Dissertation Abstracts International $g 68-04B.
790 $a 0117
790 1 0 $a Alexander, Millard H., $e advisor
791 $a Ph.D.
792 $a 2007
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3260490