The gas phase proton transfer process in 1,2,4-triazolium dinitramide (TD) was studied using second-order perturbation theory to determine how the presence of one and two water molecules modifies the potential energy surface that connects the ion pair to the neutral pair. The presence of one water molecule can introduce small proton transfer energy barriers that separate the ion pair from the lower-energy neutral pair. These energy barriers are easily surmounted. Reaction paths were determined for single proton transfers and double proton transfers via one water molecule. In the presence of two water molecules, the global minimum is an ion pair, as are most of the lower-energy local minima. Energy barriers for single, double, and triple proton transfers were also found for TD in the presence of two water molecules. One TD ion pair structure with two water molecules has no corresponding neutral pair energy minimum. A quasi-atomic orbital analysis is used to understand the nature of the bonding in the various species studied in this work.

中文翻译：

---

1,2,4-三唑鎓三乙酰胺中的质子转移：水微溶剂化的影响

使用二阶扰动理论研究了1,2,4-三唑鎓二硝酰胺（TD）中的气相质子转移过程，以确定一个和两个水分子的存在如何改变将离子对连接至中性的势能表面一对。一个水分子的存在会引入小的质子转移能垒，从而使离子对与低能中性对分离。这些能量屏障很容易克服。确定了通过一个水分子的单质子转移和双质子转移的反应路径。在存在两个水分子的情况下，全局最小值是一个离子对，而大多数较低能量的局部最小值也是如此。在存在两个水分子的情况下，TD的单质子，双质子和三质子转移的能垒也被发现。具有两个水分子的一个TD离子对结构没有最小的中性对能量。使用准原子轨道分析来了解这项工作中研究的各种物种之间的键合性质。