Neural network potential energy surfaces and dipole moment surfaces for SO2(H2O) and SO2(H2O)2 complexes

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 (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.