A new global potential energy surface of X2A′ state of Li2H system and quantum dynamics calculation of the H + Li2 → Li + LiH reaction

Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-Dimensional Accurate Potential Energy Surfaces (PESs) of Molecules and Reactions

“…48,146 Practically, the required PIPs under the order of M can be obtained by the software, MAGMA 147 and SINGULAR. 148 Full-dimensional accurate PESs of the following systems have been fitted by the PIP-NN method: F + HCl, 149 H + Li2 → Li + LiH, 150 Si + H2 → SiH + H, 151 N + O2 (doublet, quartet, and sextet states), 152 H + MgH → Mg+H2, 153 O + + H2, 154 S + + H2 → SH + + H, 155 K + H2 → H + KH, 156 H + HBr → H2 + Br, 157 N + + H2 → NH + + H, 158 Au + + H2 → H + AuH + , 159 OH + SO → H + SO2, 102,103 C + H2O → CO + H2/2H, 160 F + H2O → HF + OH, 94,126,161 Cl + H2O → HCl + OH, 84 HCl + OH → Cl + H2O, 162 OH + CO → H + CO2, 163 HOCO -, 164 CO + CO, 132 O + H2O, 126,165 H + HO2, 166 C2H2, 167 HF + HF, 168 KRb + KRb → K2 + Rb2, 169 H + H2S → H2 + SH, 170 NH + + H2 → N + H3 + /NH2 + + H, 171 OH + O2 → H + O3/ HO2 + O, 88 OH + + H2 → H + H2O + , 172 H2 + HF, 173 NH3, 174 H2 + HCl, 124 N2 + HF, 175 N2 + HOC + → N2H + + CO/N2 + HCO, 176 CH2OO, 114 dioxirane, 117 O + C2H2 → H + HCCO/CO + CH2, 177 CO + H2O, 123 C2H2 + Ne, 178,179 OH + H2O → H2O + OH, ...…”

Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-dimensional Accurate Potential Energy Surfaces (PESs) of Small Molecular Systems

“…48,146 Practically, the required PIPs under the order of M can be obtained by the software, MAGMA 147 and SINGULAR. 148 Full-dimensional accurate PESs of the following systems have been fitted by the PIP-NN method: F + HCl, 149 H + Li2 → Li + LiH, 150 Si + H2 → SiH + H, 151 N + O2 (doublet, quartet, and sextet states), 152 H + MgH → Mg+H2, 153 O + + H2, 154 S + + H2 → SH + + H, 155 K + H2 → H + KH, 156 H + HBr → H2 + Br, 157 N + + H2 → NH + + H, 158 Au + + H2 → H + AuH + , 159 OH + SO → H + SO2, 102,103 C + H2O → CO + H2/2H, 160 F + H2O → HF + OH, 94,126,161 Cl + H2O → HCl + OH, 84 HCl + OH → Cl + H2O, 162 OH + CO → H + CO2, 163 HOCO -, 164 CO + CO, 132 O + H2O, 126,165 H + HO2, 166 C2H2, 167 HF + HF, 168 KRb + KRb → K2 + Rb2, 169 H + H2S → H2 + SH, 170 NH + + H2 → N + H3 + /NH2 + + H, 171 OH + O2 → H + O3/ HO2 + O, 88 OH + + H2 → H + H2O + , 172 H2 + HF, 173 NH3, 174 H2 + HCl, 124 N2 + HF, 175 N2 + HOC + → N2H + + CO/N2 + HCO, 176 CH2OO, 114 dioxirane, 117 O + C2H2 → H + HCCO/CO + CH2, 177 CO + H2O, 123 C2H2 + Ne, 178,179 OH + H2O → H2O + OH, ...…”

Potential Energy Surfaces and Arrangement Effects of RbNa2 Complex

“…Recently, new global PES for the X 2 A′ state of the Li 2 H system was constructed based on the MRCI-F12 method with AVQZ basis set by Li et al 31 The new PECs were used for some dynamical property calculation such as reaction probabilities, integral cross sections, and thermal rates. 27 As the formation of NaRb molecules plays an important role in stellar evolution, a successful production of an ultracold sample of absolute ground-state 23 Na 87 Rb molecules has been recently reported. 30,31 The Na 2 Rb reaction is considered as an important pathway of the diatomic NaRb formation and there is a proposal to produce ultracold NaRb molecules by sympathetic cooling with the Na atom.…”

“…Furthermore, theoretical calculations for mixed alkali trimers have been intensively represented. − Using the multireference averaged quadratic coupled cluster (AQCC) method, Zuchowski and Hutson modeled the reactions involving pairs of the alkali metal dimers and they determined the global minima of mixed alkali-metal trimers, including Na 2 Rb molecules. In turn, Jasik et al used the MCSCF/CASSCF followed with the MRCISD + Q method to investigate the three-body non-additive forces of the Li 2 Cs molecule in the global minima.…”

“…In turn, Jasik et al used the MCSCF/CASSCF followed with the MRCISD + Q method to investigate the three-body non-additive forces of the Li 2 Cs molecule in the global minima. Recently, new global PES for the X 2 A′ state of the Li 2 H system was constructed based on the MRCI-F12 method with AVQZ basis set by Li et al The new PECs were used for some dynamical property calculation such as reaction probabilities, integral cross sections, and thermal rates …”