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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 鄭原忠(Yuan-Chung Cheng) | |
| dc.contributor.author | Man Tou Wong | en |
| dc.contributor.author | 黃文滔 | zh_TW |
| dc.date.accessioned | 2022-11-23T09:19:33Z | - |
| dc.date.available | 2022-08-01 | |
| dc.date.available | 2022-11-23T09:19:33Z | - |
| dc.date.copyright | 2021-08-06 | |
| dc.date.issued | 2021 | |
| dc.date.submitted | 2021-07-22 | |
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/79981 | - |
| dc.description.abstract | 分子體系在凝態環境之光物理過程取決於分子內複雜的電子-振動耦合動力學及分子與環境之交互作用。近年發展之二維電子光譜學提供了一門有效的實驗技術應用於研究凝態環境中超快分子動力學。然而受限於光譜訊號之擁擠及其在光譜和時間上複雜之演變，至今對實驗量測之二維光譜訊號之定量詮釋仍然是一個難題。本論文中，我們開發一個理論方法用於模擬在凝態環境之量子核波包動力學及二維電子光譜，以促進對實驗觀察之理解，並探討耗散環境中的分子動力學。為此，我們以量子朗之萬方程式為基礎模擬在耗散環境中包含外加電場影響之波包動力學，並結合微擾理論以計算二維電子光譜訊號。利用本研究所開發之方法，我們透過位移諧振子模型探討凝態環境中激發態振動弛豫之二維電子光譜訊號。計算結果說明量子朗之萬方程式能夠描述耗散環境所引起之振動弛豫、相干傳遞、振動去相干，以及相應之二維光譜訊號。我們進一步應用量子朗之萬方程式於具有位能面錐形交叉之體系，探討在耗散環境下之非絕熱動力學及二維電子光譜訊號。本論文中，我們闡明此類體系中特殊的幾何相位效應對動力學之影響，並提出實驗上可用於分辨此類體系之二維電子光譜特徵。 | zh_TW |
| dc.description.provenance | Made available in DSpace on 2022-11-23T09:19:33Z (GMT). No. of bitstreams: 1 U0001-2207202100090900.pdf: 13931179 bytes, checksum: 2a70b9c87c0f97c91122515cfa9edd69 (MD5) Previous issue date: 2021 | en |
| dc.description.tableofcontents | "口試委員審定書 i 誌謝 iii 摘要 v Abstract vii Abbreviations xxi 1 Introduction 1 1.1 Motivation 1 1.2 Theories for Open Quantum System Dynamics 6 1.2.1 From Phenomenological to First Principle 6 1.2.2 Microscopic Theories for Open Quantum System Dynamics 7 1.2.3 Theories Based on a Wavefunction Formalism 10 1.3 Overview 13 2 Quantum Langevin Equation 17 2.1 Quantum Langevin Equation 17 2.2 Derivation of the Friction Operator 21 2.3 Applicability of the QLE Approach 24 3 Wavefunction Based Dynamical Simulation of 2DES Spectra 27 3.1 Theoretical Background 27 3.2 A Perturbative Wavefunction Approach for Photon-Echo Polarization 31 3.3 Simulation of 2DES Spectra 39 3.4 Basis-Set Expansion for Coupled Electronic-Vibrational Dynamics 40 4 2DES Signatures of Excited-State Vibrational Relaxation 45 4.1 Excited-State Vibrational Relaxation 45 4.2 Model Displaced Oscillator System 47 4.3 Dissipative Wavepacket Dynamics 50 4.4 Simulated 2DES Spectra 53 4.5 Vibrational Relaxation 59 4.6 Vibrational Quantum Beating 62 4.7 Remarks on the QLE Approach 66 4.8 Conclusions 68 5 Dissipative Nonadiabatic Dynamics through a Conical Intersection 71 5.1 Conical-Intersection Systems 71 5.2 Theoretical Description of a Conical Intersection 74 5.3 Model Conical Intersection and Avoid-Crossing Systems: CI, AbsC and AvC 78 5.4 Properties of Eigenstates 83 5.5 Dissipative Dynamics in the Diabatic Basis 87 5.5.1 Unbiased Systems (Ω12 = 0) 87 5.5.1.1 Electronic Dynamics 87 5.5.1.2 Vibrational Relaxation Dynamics 89 5.5.2 Systems on Resonance in the Coupling Mode (Ω12 = 0.006 a.u.) 93 5.5.2.1 Electronic Dynamics 93 5.5.2.2 Vibrational Relaxation Dynamics 94 5.5.3 Systems on Resonance in the Tuning Mode (Ω12 = 0.007 a.u.) 97 5.5.3.1 Electronic Dynamics 97 5.5.3.2 Vibrational Relaxation Dynamics 97 5.5.4 Systems on Resonance in the Coupling Mode (Ω12 = 0.012 a.u.) 98 5.5.4.1 Electronic Dynamics 98 5.5.4.2 Vibrational Relaxation Dynamics 98 5.5.5 Summary: Selection Rule Imposed by GP 103 5.5.6 The Interplay of Vibronic Coupling and Vibrational Relaxation in CI Dynamics 107 5.6 Population Dynamics in the Eigenstate Representation 111 5.7 Discussions and Remarks 114 5.8 Perturbation Analysis of Quantum Beating Frequencies 117 5.8.1 Conical Intersection, J(r2) = cjr2 119 5.8.2 Absolute-Valued Coupling, J(r2) = cj|r2| 123 5.8.3 Avoid-Crossing, J(r2) = cj 127 5.8.4 Discussions on Beating Frequencies 130 5.9 Concluding Remarks 137 6 2DES Spectra for Conical-Intersection Systems 139 6.1 Spectroscopic Signatures of Conical Intersections 139 6.2 Model Hamiltonian 142 6.3 2DES Spectra for Different Model Systems 145 6.3.1 General Features of 2DES Spectra for Different Model Systems 146 6.3.2 A Digression to Dissipative Population Dynamics in the Excited-State Manifold 160 6.3.3 The GP Effects on the Beating Frequencies of Block-B Signals 164 6.4 Concluding Remarks 173 7 Conclusion 177 References 181" | |
| dc.language.iso | en | |
| dc.subject | 位能面錐形交叉 | zh_TW |
| dc.subject | 量子動力學模擬 | zh_TW |
| dc.subject | 量子朗之萬方程式 | zh_TW |
| dc.subject | 二維電子光譜 | zh_TW |
| dc.subject | 激發態振動弛豫 | zh_TW |
| dc.subject | 非絕熱過程 | zh_TW |
| dc.subject | quantum dynamics simulation | en |
| dc.subject | conical intersection | en |
| dc.subject | nonadiabatic dynamics | en |
| dc.subject | excited-state vibrational relaxation | en |
| dc.subject | two-dimensional electronic spectroscopy | en |
| dc.subject | quantum Langevin equation | en |
| dc.title | 以量子朗之萬方程式模擬耗散環境中電子-振動耦合動力學及其二維電子光譜 | zh_TW |
| dc.title | A Quantum Langevin Equation Approach for Coupled Electronic-Vibrational Dynamics and Two-Dimensional Electronic Spectroscopy in a Dissipative Environment | en |
| dc.date.schoolyear | 109-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.author-orcid | 0000-0003-3394-158X | |
| dc.contributor.oralexamcommittee | 金必耀(Hsin-Tsai Liu),許良彥(Chih-Yang Tseng) | |
| dc.subject.keyword | 量子動力學模擬,量子朗之萬方程式,二維電子光譜,激發態振動弛豫,非絕熱過程,位能面錐形交叉, | zh_TW |
| dc.subject.keyword | quantum dynamics simulation,quantum Langevin equation,two-dimensional electronic spectroscopy,excited-state vibrational relaxation,nonadiabatic dynamics,conical intersection, | en |
| dc.relation.page | 199 | |
| dc.identifier.doi | 10.6342/NTU202101648 | |
| dc.rights.note | 同意授權(全球公開) | |
| dc.date.accepted | 2021-07-22 | |
| dc.contributor.author-college | 理學院 | zh_TW |
| dc.contributor.author-dept | 化學研究所 | zh_TW |
| 顯示於系所單位： | 化學系 | |
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