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

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。

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.