請用此 Handle URI 來引用此文件：
http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/47222完整後設資料紀錄
| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 吳忠幟(Chung-Chih Wu) | |
| dc.contributor.author | Lun Hsieh | en |
| dc.contributor.author | 謝綸 | zh_TW |
| dc.date.accessioned | 2021-06-15T05:51:20Z | - |
| dc.date.available | 2010-08-21 | |
| dc.date.copyright | 2010-08-21 | |
| dc.date.issued | 2010 | |
| dc.date.submitted | 2010-08-18 | |
| dc.identifier.citation | [1] S. D. Peyerimhoff, in Encyclopedia of Computational Chemistry, Vol. 4, p. 2646. (Wiley-VCH, New York, 1998).
[2]M. Blume and R. E. Watson, Theory of Spin-Orbit Coupling in Atoms. I. Derivation of the Spin-Orbit Coupling Constant, (The Royal Society). [3] Spanggaard, H.; Krebs, F. C. Sol. Energy Mater. Sol. Cells, 83, 125−146 (2004) [4] McLendon, G. ; Hake, R. Interprotein Electron Transfer Chem. Rev. 92, 481– 490 (1992). [5] Voityuk, A. A. ; Rsch, N, J. Chem. Phys, 117, 5607–5616 (2002). [6] Yang, C.-H. ; Hsu, C.-P. The Dynamical Correlation in Spacer-Mediated Electron Transfer Couplings J. Chem. Phys.124, 244507 (2006). [7] Koopmans, T. Uber die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms Physica, 1, 104–113 (1934) [8] C.-P. Hsu, Acc. Chem. Res. 42, 509 (2009). [9] Z.-Q. You, and C.-P. Hsu, J. Chem. Phys. accepted [10] A. A. Voityuk and N. R¨osch, J. Chem. Phys. 117, 5607 (2002). [11] S. Chiodo, N. Russo, J. Comp. Chem. 29(6), 912 (2008). [12] Fedorov, D. G.;Gordon, M. S. J Chem Phys. 112, 5611 (2000). [13] B. F. Minaev and A. B. Minaev, Opt. Spektrosk., 98, 248–253 (2005). [14] J.A.A. Krasnovsky, Photosynth. Res. 76, 389 (2003). [15] G. Gurinovich, A. Sevchenko, K. Solovjev, in: Spectroscopy of Chlorophyll and Related Compounds, Science and Technology, Minsk, (1968). [16] P. Siegbahn, M. Blomberg, Chem. Rev. 100, 421 (2000). [17] J. Rogers, K. Nguyen, D. Hufnagle, D. McLean, W. Su, K. Gossett, A. Burke, S. Vinogradov, R. Pachter, P. Fleitz, J. Phys. Chem. A 107, 11331 (2003). [18] J.A.A. Krasnovsky, M. Bashtanov, N. Drozdova, O. Yuzhakova, M. Lukyanets, Quantum Electron. 32, 83 (2002). [19] C. Schweitzer, R. Schmidt, Chem. Rev. 103, 1685 (2003). [20] Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. S. and S. V. Levchenko, D. P. O’Neill, R. A. D. Jr., et al., Phys. Chem. Chem. Phys. 8, 3172 (2006). [21] K. M. Kadish, K. M. Smith and R. Guilard, The porphyrin Handbook (Academic press). [22] R.L. Martin, J. Chem. Phys. 118, 4775 (2003). [23]M. D. Valentin, S. Ceola, E. Salvadori, G. Agostini, and D. Carbonera, Biochim. Biophys. Acta 1777, 186 (2008). [24]M. P. Eng, T. Ljungdahl, J. Martensson, and B. Albinsson, J. Phys. Chem. B 110, 6483 (2006). [25] C. M.Marian and U. Wahlgren, Chem. Phys. Lett. 251, 357-364 (1996). [26] W. van der Poel and J. van der Waals, Mol. Phys. 53, 673 (1984). [27] A. Szabo, N.S. Ostlund, Modern Quantum Chemistry, (McGraw-Hill : New York, 1989). [28] Rohlf, James William, Modern Physics from a to Z0, Wiley, (1994) [29] P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985) [30] J. Andr´easson, A. Kyrychenko, J. Mårtensson, and B. Albinsson, Photochem. Photobiol. Sci. 1, 111 (2002). [31] I. Mayer, Chem. Phys. Lett. 437, 284-286 (2007). [32] C.B. Moler, Computer Methods for Mathematical Computations, (Prentice Hall, Englewood Cliffs, 1977). [33] G. D. Purvis and R. J. Bartlett, J. Chem. Phys, 76, 1910, (1982). | |
| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/47222 | - |
| dc.description.abstract | 自旋軌域耦合是一個粒子的自旋與其移動之間的交互作用，自旋軌域耦合會造成能態能量的微小改變，也會使不同的能態之間有所耦合 (包含單重態和三重態之間也會耦合)，進而導致純自旋態不復存在。另外，我們知道三重激發態的能量轉移速率回隨著距離成指數衰退，而單重激發態的能量轉移會隨著距離的負三次方作衰退。在本篇論文中，我們將電子自旋軌域耦合的Hamiltonian中之單電子項之計算寫入開發版本的量子化學計算軟體Q-chem之中。接著會計算以紫質為基礎之予體-鍵橋-受體的三重激發態能量轉移，其中包含了因為電子自旋軌域耦合所導入之單重激發態能量轉移貢獻，藉以研究電子自旋軌域耦合對於激發態能量轉移速率之影響。 | zh_TW |
| dc.description.abstract | Spin orbit coupling (SOC), or spin orbit interaction, is the interaction between a particle’s spin and its motion. SOC may cause minor shift in state energies, both ground states and excited state, as well as coupling between different states which will cause the destruction of pure spin states. Also It has long been known that for triplet excitation energy transfer (TEET), the rate constant will decay exponentially with distance; while for singlet excitation energy transfer (SEET), the rate constant will decay polynomially with distance. In this thesis we implement the one-electron SOC Hamiltonian into to the developmental version of Q-Chem quantum chemistry package. We than calculate the triplet excitation energy transfer as well as singlet excitation energy transfer contribution through spin orbit coupling of a Porphyrin-Based Donor-Bridge-Acceptor Systems to see how will spin orbit coupling affect overall excitation energy transfer rate. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-15T05:51:20Z (GMT). No. of bitstreams: 1 ntu-99-R97941024-1.pdf: 2103553 bytes, checksum: e27e979c7be5541b46a6e9e6d90a3645 (MD5) Previous issue date: 2010 | en |
| dc.description.tableofcontents | 1 Introduction 3
1.1 Spin Orbit Coupling 3 1.2 Excitation Energy Transfer 4 1.3 Thesis Organization 4 2 Basic Concept 6 2.1 Born-Oppenheimer Approximation 6 2.2 Orbitals 9 2.3 Variation Method 10 2.4 Hartree Fock Approximation 13 2.5 Configuration Interaction 16 2.6 Spin Operator 20 2.7 Spin-Adapted Configuration 23 2.8 Basis Set 26 2.9 Natural Transition Orbital 31 3 Spin Orbit Coupling and Excitation Energy Transfer 34 3.1 Spin Orbit Coupling 34 3.1.1 Spin Orbit Coupling Overview 34 3.1.2 Second quantization 38 3.1.3 Derivation of Spin Orbit Coupling in CIS 39 3.2 Excitation Energy Transfer 44 3.2.1 Excitation Energy Transfer Overview 44 3.2.2 Fragment Charge Difference 45 3.2.3 Fragment Excitation Difference 49 3.2.4 Fragment Spin Difference 50 3.3 SOC Effect on Excitation Energy Transfer 51 4 Computational Methods 52 4.1 The spin-orbit coupling in a hydrogen anion H- 52 4.1.1 Calculation of Angular Momentum under AO 52 4.1.2 Transform from AO Basis to MO Basis 59 4.2 Test Case of Methylene (CH2) 62 4.2.1 SOC between states 62 4.2.2 Diagonalization of SOC matrix 66 5 Energy Transfer Coupling in Porphyrin-Based Donor-Bridge-Acceptor System 71 5.1 Basis Sensitivity of SOC Matrix Element for XH2 71 5.2 Metal-Porphyrin 73 5.2.1 Introduction 73 5.2.2 Computational Details 74 5.2.3 Result and Discussion 74 5.3 OPE-linked Porphyrin System 84 5.3.1 Introduction 84 5.3.2 Computational Detail 85 5.3.1 Result and Discussion 85 6 Summary and Future Work 98 6.1 Summary 98 6.2 Future Work 98 Reference 100 Appendix 102 SOC Matrix Element under CIS Formulism 102 | |
| dc.language.iso | en | |
| dc.subject | 激發態能量轉移 | zh_TW |
| dc.subject | 自旋軌域耦合 | zh_TW |
| dc.subject | 紫質 | zh_TW |
| dc.subject | 予體-鍵橋-受體 | zh_TW |
| dc.subject | Porphyrin | en |
| dc.subject | Excitation energy transfer | en |
| dc.subject | Spin-orbit coupling | en |
| dc.subject | Donor-bridge-acceptor | en |
| dc.subject | Q-chem | en |
| dc.title | 電子自旋軌域耦合對於金屬紫質與在以紫質為基礎之予體-鍵橋-受體的激發態能量轉移之研究 | zh_TW |
| dc.title | Studies of Spin Orbit Coupling Effect on Metal Porphyrins and Excitation Energy Transfer in Porphyrin-Based Donor-Bridge-Acceptor Systems | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 98-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.coadvisor | 許昭萍(Chao-Ping Hsu) | |
| dc.contributor.oralexamcommittee | 汪根欉(Ken-Tsung Wong),張志豪(Chih-Hao Chang),陳俐吟(Li-Yin Chen) | |
| dc.subject.keyword | 自旋軌域耦合,激發態能量轉移,紫質,予體-鍵橋-受體, | zh_TW |
| dc.subject.keyword | Spin-orbit coupling,Excitation energy transfer,Porphyrin,Q-chem,Donor-bridge-acceptor, | en |
| dc.relation.page | 105 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2010-08-18 | |
| dc.contributor.author-college | 電機資訊學院 | zh_TW |
| dc.contributor.author-dept | 光電工程學研究所 | zh_TW |
| 顯示於系所單位： | 光電工程學研究所 | |
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