Effective interaction energy of water dimer at room temperature: an experimental and theoretical study.
Effective interaction energy of water dimer at room temperature: an experimental and theoretical study.
复制标题
室温下水二聚体的有效相互作用能：实验和理论研究。
作者：
T. Nakayama;H. Fukuda;T. Kamikawa;Yosuke Sakamoto;A. Sugita;Masahiro Kawasaki;T. Amano;Hirofumi Sato;S. Sakaki;I. Morino;G. Inoue
利用连续波光腔衰荡光谱研究了室温下不同缓冲气体对H2O分子nu（1）+nu（3）带在1.34-1.44 μ m处的压力展宽。利用Permenter-Seaver关系式，由稀有气体的压力展宽系数计算了室温条件下水二聚体的有效相互作用能。采用从头计算方法计算了水二聚体在300 K时的相互作用能。在该理论计算中，对两个水分子的取向进行了统计处理。
Buffer-gas pressure broadening for the nu(1)+nu(3) band of H(2)O at 1.34-1.44 mum for a variety of buffer gases was investigated at room temperature using continuous-wave cavity ring-down spectroscopy. The effective interaction energy of water dimer under room temperature conditions was evaluated from the pressure broadening coefficients for rare gases using Permenter-Seaver's relation. Monte Carlo simulations were performed using ab initio molecular orbital calculations to evaluate the interaction energies for the water dimer at 300 K. In this theoretical calculation, the orientations of the two water molecules were statistically treated.