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Ultrafast Electron Dynamics in Molecules Studied With Ultrashort Intense Pulses: Dynamic Electron Localization and Photoisomerization.
Ultrafast Electron Dynamics in Molecules Studied With Ultrashort Intense Pulses: Dynamic Electron Localization and Photoisomerization.
상세정보
- 자료유형
- 학위논문
- Control Number
- 0017164752
- International Standard Book Number
- 9798346876694
- Dewey Decimal Classification Number
- 530.1
- Main Entry-Personal Name
- Bauerle, Lauren.
- Publication, Distribution, etc. (Imprint
- [S.l.] : University of Colorado at Boulder., 2024
- Publication, Distribution, etc. (Imprint
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- Physical Description
- 194 p.
- General Note
- Source: Dissertations Abstracts International, Volume: 86-06, Section: B.
- General Note
- Advisor: Lewandowski, Heather.
- Dissertation Note
- Thesis (Ph.D.)--University of Colorado at Boulder, 2024.
- Summary, Etc.
- 요약Ultrafast intense laser pulses can be a powerful tool for monitoring molecular dynamics because the pulses can operate on the timescales of electrons. Electron dynamics can often reveal complex mechanisms due to interferences caused by multi-orbital effects, electron polarization, excitation, and ionization which can be critical for deepening the understanding of chemical reactions. In addition to tracking electron dynamics in molecular systems, strong laser fields can also be used to purposefully modify electron dynamics through the opening of new reaction channels that are otherwise inaccessible. Manipulation of molecular systems involving even small population transfer to excited states can lead to the creation of a wavepacket for these superposition states that can result in novel interferences in the harmonic spectra and open up the possibility of further control of reaction pathways.Using time-dependent density functional theory (TDDFT) exploration of interferences in high harmonic spectra, electron density control, and tracking of dynamics will be explored. Analysis of the effects of an induced superposition state of N2+ will be shown through observations of electron localization, which can be manipulated for reaction control, and the resulting effects on the harmonic spectrum and bonding. Then it will be shown that high harmonic generation can be used to track chemical reactions by looking at characteristic features for long-lived isomers in the photoisomerization of 1,3-cyclohexadiene to 1,3,5-(Z)-hexatriene, a common analog for the ring opening of vitamin D. An overview of the impacts of molecular structure on the high harmonic spectrum and ionization will be done to expand information on ultrafast interactions with organic ring structures. Lastly, the strong field approximation (SFA) will be applied to the organic ring structures to compare the ionization rates calculated with TDDFT and the much simpler SFA.
- Subject Added Entry-Topical Term
- Theoretical physics.
- Subject Added Entry-Topical Term
- Computational chemistry.
- Subject Added Entry-Topical Term
- Physical chemistry.
- Index Term-Uncontrolled
- Attosecond physics
- Index Term-Uncontrolled
- Electron localization
- Index Term-Uncontrolled
- High harmonic generation
- Index Term-Uncontrolled
- Photoisomerization
- Index Term-Uncontrolled
- Time-dependent density functional theory
- Index Term-Uncontrolled
- Ultrafast lasers
- Added Entry-Corporate Name
- University of Colorado at Boulder Chemistry
- Host Item Entry
- Dissertations Abstracts International. 86-06B.
- Electronic Location and Access
- 로그인을 한후 보실 수 있는 자료입니다.
- Control Number
- joongbu:654526
MARC
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■020 ▼a9798346876694
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■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a530.1
■1001 ▼aBauerle, Lauren.▼0(orcid)0009-0002-4475-3795
■24510▼aUltrafast Electron Dynamics in Molecules Studied With Ultrashort Intense Pulses: Dynamic Electron Localization and Photoisomerization.
■260 ▼a[S.l.]▼bUniversity of Colorado at Boulder. ▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a194 p.
■500 ▼aSource: Dissertations Abstracts International, Volume: 86-06, Section: B.
■500 ▼aAdvisor: Lewandowski, Heather.
■5021 ▼aThesis (Ph.D.)--University of Colorado at Boulder, 2024.
■520 ▼aUltrafast intense laser pulses can be a powerful tool for monitoring molecular dynamics because the pulses can operate on the timescales of electrons. Electron dynamics can often reveal complex mechanisms due to interferences caused by multi-orbital effects, electron polarization, excitation, and ionization which can be critical for deepening the understanding of chemical reactions. In addition to tracking electron dynamics in molecular systems, strong laser fields can also be used to purposefully modify electron dynamics through the opening of new reaction channels that are otherwise inaccessible. Manipulation of molecular systems involving even small population transfer to excited states can lead to the creation of a wavepacket for these superposition states that can result in novel interferences in the harmonic spectra and open up the possibility of further control of reaction pathways.Using time-dependent density functional theory (TDDFT) exploration of interferences in high harmonic spectra, electron density control, and tracking of dynamics will be explored. Analysis of the effects of an induced superposition state of N2+ will be shown through observations of electron localization, which can be manipulated for reaction control, and the resulting effects on the harmonic spectrum and bonding. Then it will be shown that high harmonic generation can be used to track chemical reactions by looking at characteristic features for long-lived isomers in the photoisomerization of 1,3-cyclohexadiene to 1,3,5-(Z)-hexatriene, a common analog for the ring opening of vitamin D. An overview of the impacts of molecular structure on the high harmonic spectrum and ionization will be done to expand information on ultrafast interactions with organic ring structures. Lastly, the strong field approximation (SFA) will be applied to the organic ring structures to compare the ionization rates calculated with TDDFT and the much simpler SFA.
■590 ▼aSchool code: 0051.
■650 4▼aTheoretical physics.
■650 4▼aComputational chemistry.
■650 4▼aPhysical chemistry.
■653 ▼aAttosecond physics
■653 ▼aElectron localization
■653 ▼aHigh harmonic generation
■653 ▼aPhotoisomerization
■653 ▼aTime-dependent density functional theory
■653 ▼aUltrafast lasers
■690 ▼a0753
■690 ▼a0219
■690 ▼a0494
■71020▼aUniversity of Colorado at Boulder▼bChemistry.
■7730 ▼tDissertations Abstracts International▼g86-06B.
■790 ▼a0051
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17164752▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
