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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 서양
- 최종처리일시
- 20250211152817
- ISBN
- 9798384012122
- DDC
- 542
- 서명/저자
- Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems
- 발행사항
- [Sl] : The University of Wisconsin - Madison, 2024
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- 형태사항
- 285 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 86-02, Section: B.
- 주기사항
- Advisor: Yang, Yang.
- 학위논문주기
- Thesis (Ph.D.)--The University of Wisconsin - Madison, 2024.
- 초록/해제
- 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.
- 일반주제명
- Computational chemistry
- 일반주제명
- Physical chemistry
- 일반주제명
- Chemistry
- 일반주제명
- Molecular physics
- 일반주제명
- Nuclear physics
- 일반주제명
- Quantum physics
- 기타저자
- The University of Wisconsin - Madison Chemistry
- 기본자료저록
- Dissertations Abstracts International. 86-02B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■00520250211152817
■006m o d
■007cr#unu||||||||
■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[Sl]▼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.
