Theoretical Studies on Electronic Spin Flipping and Relevant Phenomena in Optoelectronics

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Electrons have an intrinsic spin that can take two quantized values, just like the two faces of a coin. Flipping electronic spin can drastically change the reactivity of a molecule and lead to unexpected results. Electronic spin flipping occurs in many reactions involving oxygen, especially in the realms of biochemistry and combustion chemistry. For instance, it occurs in the oxidation reaction in breathing. We have all adapted to the spin-flipping rate that was chosen by nature. If suddenly the flipping of the oxygen electronic spin were slower, we would all have oxygen deprivation symptoms. If it were too fast, we would all start to burn and become the more stable carbon dioxide and water. Given the importance of electronic spin flipping in chemistry, we endeavor to develop accurate and efficient theoretical chemistry methods to simulate the flipping. Compared to other methods that have been developed, our methods will include the important nuclear quantum effects and will be more efficient, and hence more applicable to large, realistic systems. The methods will be applied to investigate interesting flipping processes and explain/predict phenomena.