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Updated: Jul 19, 2025

Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
Published on: March 1, 2020
Neural network potential energy surfaces and dipole moment surfaces for SO2(H2O) and SO2(H2O)2 complexes
Liangfei Fu1,2, Shuo Yang1, Dong H Zhang1
1State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China. zhangdh@dicp.ac.cn.
Abstract:
Full-dimensional, ab initio-based many-body potential energy surfaces and dipole moment surfaces constructed using the neural network method for SO2(H2O) (n = 1,2) complexes are reported. The database of the SO2 1-body PES, SO2(H2O) 2-body PES and SO2(H2O)2 3-body PES consists of 11 952, 79 882 and 84 159 ab initio energies, respectively. All 1-body energies were calculated at the CCSD(T)/CBS(AVTZ:AVQZ) level and all 2,3-body energies were calculated at the DSD-PBEP86/AVTZ level. The database of DMSs is the same as that of PESs and all dipole moments were calculated at the MP2/AVTZ level. Harmonic frequencies and dissociation energies of SO2(H2O) and SO2(H2O)2 were calculated on these PESs and compared with ab initio results to examine the fidelity of these PESs.
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