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Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems.
Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems.
상세정보
- 자료유형
- 학위논문
- Control Number
- 0017163980
- International Standard Book Number
- 9798384012122
- Dewey Decimal Classification Number
- 542
- Main Entry-Personal Name
- Langford, James C.
- Publication, Distribution, etc. (Imprint
- [S.l.] : The University of Wisconsin - Madison., 2024
- Publication, Distribution, etc. (Imprint
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- Physical Description
- 285 p.
- General Note
- Source: Dissertations Abstracts International, Volume: 86-02, Section: B.
- General Note
- Advisor: Yang, Yang.
- Dissertation Note
- Thesis (Ph.D.)--The University of Wisconsin - Madison, 2024.
- Summary, Etc.
- 요약Nuclear 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.
- Subject Added Entry-Topical Term
- Computational chemistry.
- Subject Added Entry-Topical Term
- Physical chemistry.
- Subject Added Entry-Topical Term
- Chemistry.
- Subject Added Entry-Topical Term
- Molecular physics.
- Subject Added Entry-Topical Term
- Nuclear physics.
- Subject Added Entry-Topical Term
- Quantum physics.
- Index Term-Uncontrolled
- Ab-initio molecular dynamics
- Index Term-Uncontrolled
- Constrained nuclear electronic orbital theory
- Index Term-Uncontrolled
- Matrix isolation spectroscopy
- Index Term-Uncontrolled
- Molecular plasmon
- Index Term-Uncontrolled
- Nuclear quantum effects
- Index Term-Uncontrolled
- Time dependent density functional theory
- Added Entry-Corporate Name
- The University of Wisconsin - Madison Chemistry
- Host Item Entry
- Dissertations Abstracts International. 86-02B.
- Electronic Location and Access
- 로그인을 한후 보실 수 있는 자료입니다.
- Control Number
- joongbu:658126
MARC
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■020 ▼a9798384012122
■035 ▼a(MiAaPQ)AAI31558818
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a542
■1001 ▼aLangford, James C.
■24510▼aAccurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems.
■260 ▼a[S.l.]▼bThe University of Wisconsin - Madison. ▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a285 p.
■500 ▼aSource: Dissertations Abstracts International, Volume: 86-02, Section: B.
■500 ▼aAdvisor: Yang, Yang.
■5021 ▼aThesis (Ph.D.)--The University of Wisconsin - Madison, 2024.
■520 ▼aNuclear 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.
■590 ▼aSchool code: 0262.
■650 4▼aComputational chemistry.
■650 4▼aPhysical chemistry.
■650 4▼aChemistry.
■650 4▼aMolecular physics.
■650 4▼aNuclear physics.
■650 4▼aQuantum physics.
■653 ▼aAb-initio molecular dynamics
■653 ▼aConstrained nuclear electronic orbital theory
■653 ▼aMatrix isolation spectroscopy
■653 ▼aMolecular plasmon
■653 ▼aNuclear quantum effects
■653 ▼aTime dependent density functional theory
■690 ▼a0219
■690 ▼a0494
■690 ▼a0485
■690 ▼a0599
■690 ▼a0756
■690 ▼a0609
■71020▼aThe University of Wisconsin - Madison▼bChemistry.
■7730 ▼tDissertations Abstracts International▼g86-02B.
■790 ▼a0262
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17163980▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
