Jiwon Moon

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Identifying the intermediate species along a reaction pathway is a first step towards a complete understanding of the reaction mechanism, but often this task is not trivial. There has been a strong on-going debate: which of the three intermediates, the CHI2 radical, the CHI2-I isomer, and the CHI2(+) ion, is the dominant intermediate species formed in the(More)
Density functional theory (DFT) and ab initio calculations, including spin-orbit coupling (SOC), were performed to investigate the spin-orbit (SO) effect on the molecular properties of tellurium halides, TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4). SOC elongates the Te-X bond and slightly reduces the vibrational frequencies. Consideration of SOC leads to(More)
A recent spectroscopic experiment identified difluorothiophosphoryl nitrene (F2P(S)N) and found that it showed rich photochemistry. However, a discrepancy between the experimental results and the quantum chemical calculations was reported. Thus, high-level ab initio calculations using the coupled cluster singles and doubles with perturbative triples and(More)
The photoisomerization of 1,2-dihydro-1,2-azaborine was investigated by high-level multireference ab initio and density functional theory calculations. The intermediates (IMs) and transition states (TSs) on the S(0) and S(1) states were optimized using the state-averaged complete active space self-consistent field method. The multireference configuration(More)
Herein a performance assessment of density functionals used for calculating the structural and energetic parameters of bi- and trimetallic Ru-containing organometallic complexes has been performed. The performance of four popular relativistic effective core potentials (RECPs) has also been assessed. On the basis of the calculated results, the MN12-SX(More)
Neutral gold clusters, Aun (n = 2-8), were optimized using coupled cluster singles and doubles with perturbative triples (CCSD(T)) with a triple-ζ-level basis set to develop reliable reference values for their structural and energy parameters in order to assess the performance of density functionals. The performance of 44 density functional theory (DFT)(More)
Density functional theory and high-level ab initio calculations were performed to elucidate the detailed reaction mechanism from B and SiH4 to a structure with two bridging H atoms (Si(μ-H2)BH2, silicon tetrahydroborate). On the basis of the calculated results, this reaction mechanism includes both thermal and photochemical reactions. Especially, thermal(More)
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