A full-dimension intra- and inter-molecular ab initio potential energy surface and predicted infrared spectra for H2O-He

作者：Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui^*

来源：Journal of Molecular Spectroscopy, 2016, 330: 217-227.

DOI：10.1016/j.jms.2016.07.009

• H2O-He
• Potential energy surface
• Infrared spectrum
• Normal modes

A full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H2O-He, which explicitly incorporates dependence on the intra-molecular (Q(1), Q(2), Q(3)) normal-mode coordinates of the H2O monomer has been calculated in this work. In addition, three analytic vibrational-quantum-st ate-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (v(1), v(2), v(3)) = (0, 0, 0), (0, 0, 1) and (0, 1, 0) states of H2O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 578 points has root-mean square (rms) deviation smaller than 0.1 cm(-1), and required only 53 parameters. With the 3D PESs of the H2O-He dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. The rovibrational spectra and their relative intensities for the H2O-He complex have been predicted for the first time.

• 出版日期2016-12
• 单位吉林大学