Theoretical Studies on Electronic Spin Flipping and Relevant Phenomena in Optoelectronics

电子有一种本征自旋，可以取两个量子化值，就像硬币的两面一样。翻转电子自旋可以极大地改变分子的反应性，并导致意想不到的结果。电子自旋翻转发生在许多涉及氧气的反应中，特别是在生物化学和燃烧化学领域。例如，它发生在呼吸中的氧化反应中。我们都已经适应了大自然选择的自旋翻转速度。如果氧气电子自旋的翻转突然变慢，我们都会出现缺氧症状。如果它太快，我们都会开始燃烧，变成更稳定的二氧化碳和水。鉴于电子自旋翻转在化学中的重要性，我们致力于发展准确和高效的理论化学方法来模拟电子自旋翻转。与已开发的其他方法相比，我们的方法将包括重要的核量子效应，并且将更有效，因此更适用于大型、现实的系统。这些方法将被用于研究有趣的翻转过程和解释/预测现象。

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.