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이천우,김정진 대한화학회 2011 Bulletin of the Korean Chemical Society Vol.32 No.5
A previous study (Lee, C. W. J. Phys. B 2010, 43, 175002) that isolated the overlapping resonances in the photoionization spectra using multichannel quantum defect theory (MQDT) in systems involving a single open channel was extended to manage many open channels when the closed channels are degenerate. The theory was applied to the dipole allowed J = 1^o spectra from the ground state with excitation energies lying between the lowest ionization thresholds for rare gas atoms, Ar, Kr, and Xe, and also for group IV elements, Ge, Sn and Pb.
이천우 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.5
Convergent all-electron multi-reference configuration-interaction (MRCI) calculations are performed for a lithium dimer with Kaufmann's Rydberg basis functions. A comparison of the results of these calculations with those of the effective core potential/core polarization potential (ECP/CPP) method and experimental data reveals the deficiency of the all-electron ab initio method. The deficiency is related to the mere 51.9% attainment of electron correlation for the ground state. The percent attainment of electron correlation for the first excited state is slightly better than that for the ground state, preventing us from obtaining better agreements with experimental data by means of increasing the size of basis sets. The Kaufmann basis functions are then used with the ECP/CPP method to obtain the accurate convergent potential energy curves for the 1Πu states correlated to Li(2p) + Li(2p) and Li(2s) + Li(n = 2, 3, 4). Quantum defect curves (QDCs) calculated for both the X 2Σg and 1 2Πu states of the Li2 + ion and the Lu-Fano plot reveal a strong series-series interaction between the two 2snpπ and 2pnpπ Rydberg series. The QDCs are then used to resolve assignment problems in the literature. The reassignments, performed by Jedrzejewski-Szemek et al., of the dissociation product of the D 1Πu state from (2s+3d) to (2s+3p) and that of the 6 1Πu from (2s+4d) to (2s+4p) are found to be incorrect. It may be more natural to assign their 2snpπ Rydberg series as a 2sndπ series. The state, assigned as 5p 1Πu by Ross et al. and 4d 1Π by Jedrzejewski-Szemek et al., is assigned as the 7 1Πu state, correlated to the Li(2s) + Li(4f) limit.
Correlations between States in the United Atom and Separated Atoms Limits in HeH+
이천우,이상문 대한화학회 2018 Bulletin of the Korean Chemical Society Vol.39 No.4
Correlations between states in the united atom and separated atoms limits in HeH+ are studied using the diabatic screened molecular orbitals, which are solutions of the Hartree‐like Schrödinger equation that is separable in prolate spheroidal coordinates. A method of vanishing orbital analysis is formulated to interpret the variation in nodal structures in the calculated diabatic orbitals as a function of nuclear separation. The concept of quasi‐homonuclear diatomic molecules is introduced to classify the bonding types and estimate the degree of promotion of Rydberg series in HeH+.