서브메뉴
검색
Linewidth and Peak Positions in Spectroscopy: From Streamlined Models in Ytterbium(III) Complex to Sophisticated MBPT Methods in Organic Dyes
Linewidth and Peak Positions in Spectroscopy: From Streamlined Models in Ytterbium(III) Complex to Sophisticated MBPT Methods in Organic Dyes
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20260202103631
- ISBN
- 9798315793250
- DDC
- 540
- 서명/저자
- Linewidth and Peak Positions in Spectroscopy: From Streamlined Models in Ytterbium(III) Complex to Sophisticated MBPT Methods in Organic Dyes
- 발행사항
- [Sl] : University of California, Los Angeles, 2025
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2025
- 형태사항
- 181 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 86-12, Section: B.
- 주기사항
- Advisor: Caram, Justin R.;Neuhauser, Daniel.
- 학위논문주기
- Thesis (Ph.D.)--University of California, Los Angeles, 2025.
- 초록/해제
- 요약This dissertation explores the theoretical and computational aspects of spectroscopic linewidths and peak positions across different molecular systems. The work is divided into two main parts: first, the development of streamlined models to understand ultranarrow absorption features in Ytterbium(III) complexes, and second, the application of sophisticated many-body perturbation theory (MBPT) methods to study organic dye molecules.For Ytterbium(III) complexes, we present a simplified yet accurate theoretical framework that explains the remarkably narrow 2F7/2 to 2F5/2 absorption features observed experimentally. The model incorporates spin-orbit coupling, crystal field effects, and environment fluctuations within a unified framework, providing insights into the design principles for liquid-cell quantum sensing applications.In the second part, we develop and implement advanced MBPT approaches to study the electronic structure and excited-state dynamics of polymethine cyanine dyes. Our methods address the limitations of conventional time-dependent density functional theory (TDDFT) by incorporating stochastic sampling techniques and parameterized attenuated exchange interactions. The resulting framework accurately predicts absorption spectra and non-radiative decay pathways in these complex organic systems.The combination of simplified models for inorganic complexes and advanced computational methods for organic dyes provides a comprehensive approach to understanding spectroscopic features across different chemical systems. The theoretical insights gained from this work have direct implications for the design of molecular systems for quantum information science and near-infrared imaging applications.
- 일반주제명
- Chemistry
- 일반주제명
- Physical chemistry
- 일반주제명
- Organic chemistry
- 일반주제명
- Molecular chemistry
- 키워드
- Linewidth
- 키워드
- Spectroscopy
- 기타저자
- University of California, Los Angeles Chemistry 0153
- 기본자료저록
- Dissertations Abstracts International. 86-12B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
008260126s2025 us c eng d■001000017358016
■00520260202103631
■006m o d
■007cr#unu||||||||
■020 ▼a9798315793250
■035 ▼a(MiAaPQ)AAI32046963
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a540
■1001 ▼aLi, Barry Yangtao.
■24510▼aLinewidth and Peak Positions in Spectroscopy: From Streamlined Models in Ytterbium(III) Complex to Sophisticated MBPT Methods in Organic Dyes
■260 ▼a[Sl]▼bUniversity of California, Los Angeles▼c2025
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2025
■300 ▼a181 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 86-12, Section: B.
■500 ▼aAdvisor: Caram, Justin R.;Neuhauser, Daniel.
■5021 ▼aThesis (Ph.D.)--University of California, Los Angeles, 2025.
■520 ▼aThis dissertation explores the theoretical and computational aspects of spectroscopic linewidths and peak positions across different molecular systems. The work is divided into two main parts: first, the development of streamlined models to understand ultranarrow absorption features in Ytterbium(III) complexes, and second, the application of sophisticated many-body perturbation theory (MBPT) methods to study organic dye molecules.For Ytterbium(III) complexes, we present a simplified yet accurate theoretical framework that explains the remarkably narrow 2F7/2 to 2F5/2 absorption features observed experimentally. The model incorporates spin-orbit coupling, crystal field effects, and environment fluctuations within a unified framework, providing insights into the design principles for liquid-cell quantum sensing applications.In the second part, we develop and implement advanced MBPT approaches to study the electronic structure and excited-state dynamics of polymethine cyanine dyes. Our methods address the limitations of conventional time-dependent density functional theory (TDDFT) by incorporating stochastic sampling techniques and parameterized attenuated exchange interactions. The resulting framework accurately predicts absorption spectra and non-radiative decay pathways in these complex organic systems.The combination of simplified models for inorganic complexes and advanced computational methods for organic dyes provides a comprehensive approach to understanding spectroscopic features across different chemical systems. The theoretical insights gained from this work have direct implications for the design of molecular systems for quantum information science and near-infrared imaging applications.
■590 ▼aSchool code: 0031.
■650 4▼aChemistry
■650 4▼aPhysical chemistry
■650 4▼aOrganic chemistry
■650 4▼aMolecular chemistry
■653 ▼aLinewidth
■653 ▼aMany-body perturbation theory
■653 ▼aScreened exchange
■653 ▼aSpectroscopy
■653 ▼aTime-dependent density functional theory
■653 ▼aYtterbium complexes
■690 ▼a0485
■690 ▼a0494
■690 ▼a0431
■690 ▼a0490
■71020▼aUniversity of California, Los Angeles▼bChemistry 0153.
■7730 ▼tDissertations Abstracts International▼g86-12B.
■790 ▼a0031
■791 ▼aPh.D.
■792 ▼a2025
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17358016▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
