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Accurate Quantum Descriptions of Pro...

Langford, James C.,

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Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems // James C Langford.
Author:	Langford, James C.,
Description:	1 electronic resource (285 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-02, Section: B.
Contained By:	Dissertations Abstracts International86-02B.
Subject:	Computational chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31558818
ISBN:	9798384012122

Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems /
Langford, James C.,

Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems /James C Langford. - 1 electronic resource (285 pages)

Source: Dissertations Abstracts International, Volume: 86-02, Section: B.

Nuclear quantum effects play a crucial role in hydrogen bonding systems, but traditional quantum chemistry methods neglect these effects and treat nuclei only as classical point charges. In this work, the constrained nuclear electronic orbital (CNEO) theory is applied to incorporate nuclear quantum efects into the analysis of the IR spectroscopy of proline. The frequency of proline's hydrogen bonded O-H stretch vibration, which seems to be myseriously hidden in the experimental spectrum, has recently sparked controvercy. Here, with the CNEO theory, we demonstrate that the vibrational frequency of this stretch drops to near 3000 cm-1 as a result of the strong hydrogen bond with significant nuclear quantum effects in proline. Meanwhile, plasmons, which are collective and coherent oscillations of the electron clould, have recently been identified in molecules, in addition to their prior identification in larger nanomaterials. In this work, we develop the Plasmon Character Index, a quantum metric to accurately and efficiently identify and quantify plasmons in molecules. This metric can be calculated for each electronic excited state, with the plasmonicity of each excitation proportional to the PCI value. The PCI can be a useful tool in identifying and quantifying plasmons, and for informing the rational design of plasmonic molecules and nanoclusters. Together these works show the crucial importance of accurate quantum mechanical descriptions of proton and electron motion, and advance the the application of recent advances in theoretical chemistry to molecular systems.

English

ISBN: 9798384012122Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

Ab-initio molecular dynamics

Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems /
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245 1 0 $a Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems / $c James C Langford.
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500 $a Source: Dissertations Abstracts International, Volume: 86-02, Section: B.
500 $a Advisors: Yang, Yang Committee members: Goldsmith, Randall H.; Schmidt, Jordan R.; Huang, Xuhui.
502 $b Ph.D. $c The University of Wisconsin - Madison $d 2024.
520 $a Nuclear quantum effects play a crucial role in hydrogen bonding systems, but traditional quantum chemistry methods neglect these effects and treat nuclei only as classical point charges. In this work, the constrained nuclear electronic orbital (CNEO) theory is applied to incorporate nuclear quantum efects into the analysis of the IR spectroscopy of proline. The frequency of proline's hydrogen bonded O-H stretch vibration, which seems to be myseriously hidden in the experimental spectrum, has recently sparked controvercy. Here, with the CNEO theory, we demonstrate that the vibrational frequency of this stretch drops to near 3000 cm-1 as a result of the strong hydrogen bond with significant nuclear quantum effects in proline. Meanwhile, plasmons, which are collective and coherent oscillations of the electron clould, have recently been identified in molecules, in addition to their prior identification in larger nanomaterials. In this work, we develop the Plasmon Character Index, a quantum metric to accurately and efficiently identify and quantify plasmons in molecules. This metric can be calculated for each electronic excited state, with the plasmonicity of each excitation proportional to the PCI value. The PCI can be a useful tool in identifying and quantifying plasmons, and for informing the rational design of plasmonic molecules and nanoclusters. Together these works show the crucial importance of accurate quantum mechanical descriptions of proton and electron motion, and advance the the application of recent advances in theoretical chemistry to molecular systems.
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590 $a School code: 0262
650 4 $a Computational chemistry. $3 3350019
650 4 $a Physical chemistry. $3 1981412
650 4 $a Chemistry. $3 516420
650 4 $a Molecular physics. $3 3174737
650 4 $a Nuclear physics. $3 517741
650 4 $a Quantum physics. $3 726746
653 $a Ab-initio molecular dynamics
653 $a Constrained nuclear electronic orbital theory
653 $a Matrix isolation spectroscopy
653 $a Molecular plasmon
653 $a Nuclear quantum effects
653 $a Time dependent density functional theory
690 $a 0219
690 $a 0494
690 $a 0485
690 $a 0599
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690 $a 0609
710 2 $a The University of Wisconsin - Madison. $b Chemistry. $e degree granting institution. $3 3817214
720 1 $a Yang, Yang $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 86-02B.
790 $a 0262
791 $a Ph.D.
792 $a 2024
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31558818