Controlling molecular spin quantum bits optically offers the potential to effectively reduce decoherence and raise the working temperature of quantum computers. Here, exchange interactions and spin dynamics, as mediated by an optically driven triplet state, are calculated for a molecule that consists of a pair of radicals and represents a potential quantum-circuit building block. Consistent with the previous experimental observation of spin coherence induced by the triplet state, our work demonstrates an optically driven quantum gate operation scheme in a molecule. A technological blueprint combining a two-dimensional molecular network and programmable nanophotonics, both of which are sufficiently developed, is proposed. We thus realize computational exploration of chemical databases to identify suitable candidates for molecular spin quantum bits and couplers to be hybridized with nanophotonic devices. The work presented here is proposed to realize a new approach for exploring molecular excited states and click chemistry, toward advancing molecular quantum technology.

以光学方式控制分子自旋量子比特可以有效减少退相干并提高量子计算机的工作温度。在这里，由光学驱动的三重态介导的交换相互作用和自旋动力学是针对由一对自由基组成并代表潜在的量子电路构建块的分子计算的。与之前对三重态引起的自旋相干性的实验观察一致，我们的工作演示了分子中的光驱动量子门操作方案。提出了结合二维分子网络和可编程纳米光子学的技术蓝图，这两种技术都已得到充分发展。因此，我们实现了化学数据库的计算探索，以确定与纳米光子器件杂交的分子自旋量子位和耦合器的合适候选者。本文提出的工作旨在实现一种探索分子激发态和点击化学的新方法，以推进分子量子技术。