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Exploring quantum phase transitions ...

Larese, Danielle.

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Exploring quantum phase transitions and quantum monodromy in the bending dynamics of floppy and rigid molecules using algebraic methods.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Exploring quantum phase transitions and quantum monodromy in the bending dynamics of floppy and rigid molecules using algebraic methods./
Author:	Larese, Danielle.
Description:	208 p.
Notes:	Source: Dissertation Abstracts International, Volume: 75-05(E), Section: B.
Contained By:	Dissertation Abstracts International75-05B(E).
Subject:	Physics, Theory. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3578367
ISBN:	9781303715808

Exploring quantum phase transitions and quantum monodromy in the bending dynamics of floppy and rigid molecules using algebraic methods.
Larese, Danielle.

Exploring quantum phase transitions and quantum monodromy in the bending dynamics of floppy and rigid molecules using algebraic methods. - 208 p.

Source: Dissertation Abstracts International, Volume: 75-05(E), Section: B.

Thesis (Ph.D.)--Yale University, 2013.

The vibron is an algebraic method which is shown to be adept at describing a wide assortment of vibrational and rotational molecular spectra.

ISBN: 9781303715808Subjects--Topical Terms:

1019422
Physics, Theory.

Exploring quantum phase transitions and quantum monodromy in the bending dynamics of floppy and rigid molecules using algebraic methods.
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020 $a 9781303715808
035 $a (MiAaPQ)AAI3578367
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100 1 $a Larese, Danielle. $3 2106388
245 1 0 $a Exploring quantum phase transitions and quantum monodromy in the bending dynamics of floppy and rigid molecules using algebraic methods.
300 $a 208 p.
500 $a Source: Dissertation Abstracts International, Volume: 75-05(E), Section: B.
500 $a Adviser: Francesco Iachello.
502 $a Thesis (Ph.D.)--Yale University, 2013.
520 $a The vibron is an algebraic method which is shown to be adept at describing a wide assortment of vibrational and rotational molecular spectra.
520 $a The concepts of quantum phase transition (QPT) and excited state quantum phase transition (ESQPT) are applied to the study of bending motion in non-rigid molecules. Two key signatures of QPT and ESQPT, the Birge-Sponer (or anharmonicity) plot and the monodromy plot, are discussed. A detailed analysis of bending motion in a series of molecules (HCNO, DCNO, BrCNO, ClCNO, CH3NCS, GeH3NCO, CH3NCO, OCCCS, NCCNO, and NCNCS) spanning the rigidly-linear to rigidly-bent transition is presented and potential functions in terms of angle variables are constructed. The effect of QPT and ESQPT on the rotational constant B and on rotation-vibration interactions through the splitting of the J = 1, Ka = +/-1 components is evaluated and, finally, some anomalous features of mass scaling in non-rigid molecules are identified.
520 $a Signatures of quantum phase transitions and excited state quantum phase transitions in the bending motion of eight XYZ triatomic molecules (HCN, HNC, NiCN, CaOH, CaOD, MgOH, MgOD, and OCS), the large-amplitude bending degree of freedom of a tetratomic molecule (HNCS), and four symmetric XY2 triatomic molecules (H2O, D2O, H2S, and H2Se) are investigated in an attempt to understand their dependence on the constituent atoms of the molecular species. It is shown that the isomerizing HCN/HNC system leads to quasi-linearity, that the water molecule H2O displays a dramatic effect at ~ 11,000 cm --1 with clear indication of an ESQPT at about eight quanta of vibrational excitation, and that the heavy water molecule D2O is expected to undergo an ESQPT at ten quanta of vibrational excitation.
520 $a The bending motion in the tetratomic molecules C2H2 (X&tilde; S+g1 ), C2H2 (A 1 Au) trans-S1, C2H 2 (A 1A2) cis-S1, and H2CO is studied. The algebraic operator expansion method is shown to be able to describe the main features of the level energies in these molecules in terms of two (linear) or three (trans-bent and cis-bent) parameters. The method can be refined with additional parameters so the rms deviation in comparison with experiment goes down to typically &sim; 10 cm--1 over the entire range of energy considered, 0--6,000 cm--1 . The parameters are determined by fitting the available data and from these parameters the algebraic potential functions are constructed. The results are of particular interest in the high-energy region where the spectrum is congested and conventional methods (force-field expansions and Dunham-expansions plus perturbations) are difficult to apply.
590 $a School code: 0265.
650 4 $a Physics, Theory. $3 1019422
650 4 $a Physics, Molecular. $3 1018648
650 4 $a Chemistry, Molecular. $3 1676084
690 $a 0753
690 $a 0609
690 $a 0431
710 2 $a Yale University. $3 515640
773 0 $t Dissertation Abstracts International $g 75-05B(E).
790 $a 0265
791 $a Ph.D.
792 $a 2013
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3578367