Computer simulations of an argon fcc crystal fragment with embedded water clusters of different sizes are performed using the quantum mechanical DFT/M06-2X method. The effect of the argon matrix on the structural, energy, and spectral parameters of individual water clusters are investigated. The formation energies of (H₂O)_n@Ar_m complexes, as well as deformation energies of water clusters and of the argon crystal involved in the embedment, are computed for n = 1–7. Matrix shifts of the IR vibrational frequencies of water clusters isolated in argon matrices are predicted based on the results of the calculations. The predictions indicate a possibility of the formation of small stable water complexes in low-temperature argon matrices.

中文翻译：

---

低温氩气基质对嵌入式水团簇的影响。DFT理论研究

使用量子力学DFT / M06-2X方法对具有不同大小的嵌入水簇的氩fcc晶体碎片进行计算机模拟。研究了氩气基质对单个水团簇的结构，能量和光谱参数的影响。计算n  = 1–7时（H ₂ O）_n @Ar _m配合物的形成能，以及水团簇和参与嵌入的氩晶的变形能。根据计算结果，可以预测在氩气基质中分离出的水团的红外振动频率的矩阵位移。这些预测表明在低温氩气基质中可能形成小的稳定水络合物。