Surface hopping photodynamics simulations have been performed on a cluster of thymine interacting with six water molecules (T(H₂O)₆). The second-order algebraic diagrammatic construction method (ADC(2)) has been used for calculating the required electronic energies and excited state gradients. Comparison with the previously performed photodynamics for the isolated thymine (Molecules 21 (2016) 1603) shows a similar global behavior and the central role of the S₁(nπ^∗) minimum for further long-term dynamics. The main difference comes from the destabilization of the nπ^∗ state by hydrogen bonding, which leads to a significantly enhanced conversion rate from the bright S₂(ππ^∗) state to S₁(nπ^∗) for the T(H₂O)₆ cluster. On the other hand, the decay time to S₀ and the trapping in S₁ is significantly increased. Due to the localized character of the lone pair orbital involved in the nπ^∗ transition at one oxygen atom, specific changes in the structure of the hydrogen bonded network are observed. Since the hydrogen bonding of the water molecules connected to that oxygen atom is specifically weakened, they show dissociations from thymine during the photodynamics, starting within 30 fs after electronic excitation of thymine.

表面跳变光动力学模拟已在与六个水分子（T（H ₂ O）₆）相互作用的胸腺嘧啶簇上进行。二阶代数图解构造方法（ADC（2））已用于计算所需的电子能量和激发态梯度。比较为所述分离的胸腺嘧啶的先前执行的光动力学（分子21（2016）1603）显示了类似的全局行为和的中心作用小号₁（Ñ π ^*）最小值进一步长期动态。主要的区别来自于的不稳定ñ π ^*通过氢键，这导致从亮一个显著增强转化率状态š ₂（ππ ^*）状态，以小号₁（Ñ π ^*）于T（H ₂ O）₆簇。另一方面，到S ₀的衰减时间和在S _1中的陷获显着增加。由于孤对轨道参与的本地化字符ñ π ^*在一个氧原子上发生过渡，观察到氢键网络结构的特定变化。由于与该氧原子连接的水分子的氢键特别弱化，因此在光动力学过程中，它们从胸腺嘧啶中解离，从胸腺嘧啶的电子激发后30 fs开始。