• Bulletin of the Korean Chemical Society
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• 제35권5호
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• pp.1422-1432
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• 2014

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 $^1\prod_u$ states correlated to Li(2p) + Li(2p) and Li(2s) + Li(n = 2, 3, 4). Quantum defect curves (QDCs) calculated for both the $X^2\sum_g$ and 1 $^2\prod_u$ states of the $Li{_2}^+$ ion and the Lu-Fano plot reveal a strong series-series interaction between the two $2snp{\pi}$ and $2pnp{\pi}$ 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 $^1\prod$ state from (2s+3d) to (2s+3p) and that of the 6 $^1\prod_u$ from (2s+4d) to (2s+4p) are found to be incorrect. It may be more natural to assign their $2snp{\pi}$ Rydberg series as a $2snd{\pi}$ series. The state, assigned as 5p $^1\prod_u$ by Ross et al. and 4d $^1\prod$ by Jedrzejewski-Szemek et al., is assigned as the 7 $^1\prod_u$ state, correlated to the Li(2s) + Li(4f) limit.

• Bulletin of the Korean Chemical Society
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• 제35권9호
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• pp.2699-2703
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• 2014

We solve the Klein-Gordon equation with the modified Rosen-Morse potential energy model. The bound state energy equation has been obtained by using the supersymmetric shape invariance approach. The relativistic vibrational transition frequencies for the $6^1{\Pi}_u$ state of the $^7Li_2$ molecule have been computed by using the modified Rosen-Morse potential model. The calculated relativistic vibrational transition frequencies are in good agreement with the experimental RKR values.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 1995년도 춘계학술대회 논문집
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• pp.77-80
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• 1995

Enhancing the electrical conductivity of the ultrathin organic films using Langmuir-Blodget technique is important step for the developement of molecular electronic device. The Octadecylviologen-TCNQ was synthesized with Octadecylviologen-Bromide an Lithium TCNQ Sine Octadecylviologen-TCNQ has two TCNQ snion radicals, the conductivity of LB film is expected to increase. The $\pi$-A isotherm showed that the limiting area was 150${\AA}$$\^$2/ molecule and the silid-like transition surface pressure was 25 mN/m. The electronic transition of the TNCNQ anion radical was observed at 400 nm. Intermolecular charge transfer absorption was observed at 600nm and 850~1050 nm which ay resulted from the TCNQ anion radical dimer formation. The electrical conductivity of the viologen -TCNQ LB film was 10$\^$-6/cm This values was 100 times higher than that of the quinolinium-TCNQ and pyridinium-TCNQ LB films.

• 대한화학회지
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• 제42권2호
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• pp.177-183
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• 1998

C2-손대칭 리간드(chiral ligand)의 한 종류인 (+)-11S,12S-bis [2,2'-(diphenylphosphino)benzanilido]-9,10-dihydro-9,10-ethanoanthracene과 백금과 코발트를 포함하는 착물과 각각 반응시켜, 세 종류의 새로운 착물인 $\pi$-allyl Pt(+)-11S,12S-bis[2'-(diphenylphosphino)benzanilido]-9,10-dihydro-9,10-ethanoanthracene perchlorate, $\pi$-allyl Pt(+)-11S,12S-bis[2,2'-(diphenylphosphino)benzanilido]-9,10-dihydro-9,10-ethanoanthracene chloride, (${\eta}$5-cyclopentadienyl) Co -(+)-11S,12S-bis[2,2'-(diphenylphosphino)benzanilido]-9,10-dihydro-9,10-ethanoanthracene를 얻었다. 그리고 (${\eta}$3-cyclohexenyl) Pd 착물과 대칭리간드인 1,2-bis(diphenylphosphino)ethane 과 반응시켜 새로운 착물, (${\eta}$3-cyclohexenyl) Pd1,2-bis(diphenylphosphino)ethane perchlorate를 생성하였다. 이들 착물은 NMR-, IR-, Mass-spectrometer, 원소분석등의 각종 화학분석기기에 의해 각각 확인되었다.