• 한국환경과학회지
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• 제30권12호
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• pp.1005-1014
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• 2021

Organic contaminants can be released into water environments due to chemical accidents and exist as dissolved and non-aqueous phase liquids (NAPL). Fenton oxidation was tested for bisphenol A and nitrobenzene as model organic contaminants in dissolved and NAPL states. Fenton oxidation was successfully applied for both of the dissolved and NAPL states of the two pollutants and the results indicated that a quick treatment was needed to reduce the risk from a chemical accidents instead of carrying out oxidation after the contaminants dissolve in water. A set of Fenton reactions were tested under seawater conditions because chemical accidents often occurs in the ocean. Chloride ions act as radical scavengers and inhibit Fenton oxidation. The reaction rate is inversely proportional to salt contents and the reduced reaction rate can be compensated by increasing the quantity of the oxidizing agents. The current study showes that Fenton oxidation could be applied as a quick treatments for organic contaminant in dissolved and NAPL state organic contaminants released as a result of leaks or chemical accidents.

• Bulletin of the Korean Chemical Society
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• 제35권5호
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• pp.1397-1402
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• 2014

The complete active space self-consist field method followed by the internally contracted multireference configuration interaction method has been used to compute the potential energy curves of $X^2\prod_g$, $a^4\prod_u$, $A^2\prod_u$, $b^4\sum_{g}^{-}$, and $B^2\sum_{g}^{-}$ states of $S{_2}^+$ cation with large correlation-consistent basis sets. Utilizing the potential energy curves computed with different basis sets, the spectroscopic parameters of these states were evaluated. Finally, the transition dipole moment and the Franck-Condon factors of the transition from $A^2\prod_u$ to $X^2\prod_g$ were evaluated. The radiative lifetime of $A^2\prod_u$ is calculated to be 887 ns, which is in good agreement with experimental value of $805{\pm}10$ ns.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.703-711
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• 2003

We have theoretically studied the nonadiabatic transitions among the five lower states with the Ω=$1_u$ symmetry ($1_u^{(1)} to 1_u^{(5)}$) in the photodissociation of Cl₂, Br₂, and I₂by using the spin-orbit configuration interaction (SOCI) method and the semiclassical time-dependent coupled Schrodinger equations. From the configuration analyses of the SOCI wavefunctions, we found that the nonadiabatic transition between $1_u^{(2)}$ and $1_u^{(1)}$ is a noncrossing type, while that between $1_u^{(3)}$ and $1_u^{(4)}$ is a crossing type for all the molecules. The behavior of the radial derivative coupling element between $1_u^{(1)}$ and $1_u^{(2)}$ and that between $1_u^{(3)}$ and $1_u^{(4)}$ is analyzed in detail. In Cl₂, nonadiabatic transitions can take place even between the states correlating to different dissociation limits, while in Br₂ and I₂, with the usual photon energies e.g. less than 20 eV, nonadiabatic transitions occur only between the states correlating to the same dissociation limits, reflecting the different magnitudes of the spin-orbit interactions.

• Bulletin of the Korean Chemical Society
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• 제28권8호
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• pp.1341-1345
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• 2007

The surface chemistry of D2O dosed Zircaloy-4 (Zry-4) surface followed by Ar-ion bombardment and annealing was studied by means of X-ray photoelectron spectroscopy (XPS) and Ultraviolet photoelectron spectroscopy (UPS). In the XPS study, Ar-ion bombardment caused decrease of the oxygen on the surface region of Zry-4 and therefore led to change the oxidation states of the zirconium from oxide to metallic form. In addition, oxidation states of zirconium were changed to lower oxidation states of zirconium due to depopulation of oxygen on the surface region by annealing. Up to about 787 K, the bulk oxygen diffused out to the subsurface region and after this temperature, the oxygen on the surface of Zry-4 was depopulated. UPS study showed that the valence band spectrum of the D2O exposed Zry-4 exhibited a dominant peak at around 13 eV and no clear Fermi edge was detected. After stepwise Ar+ sputtering processes, the decrease of the oxygen on the surface of Zry-4 led to suppress the dominant peak around 13 eV, the peak around 9 eV and develop a new peak of the metallic Zr 4d state (20.5-21.0 eV) at the Fermi level.

• 대한화학회지
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• 제57권5호
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• pp.540-546
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• 2013

van der Waals식의 자유부피항, 강체구형입자에 대한 Carnahan-Starling식, 용액의 논랜덤 혼합을 고려한 Wilson식, NRTL식과 본 연구자의 식등을 사용하여 기체에 대한 여러 개의 새로운 상태방정식을 만들었다. 이 식들을 이용하여 순수 기체에 대한 압축인자를 계산하였고 이를 실험적인 Nelson-Obert 압축인자도표와 비교하였다. 분자의 논랜덤 분포를 고려하여 유도된 상태방정식들이 랜덤분포를 가정한 상태방정식보다 더 좋은 결과가 나왔다. 이를 통하여 분자의 논랜덤 분포가 상태방정식에 상당한 영향을 미친다는 것을 알 수 있다.

• Bulletin of the Korean Chemical Society
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• 제22권8호
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• pp.837-841
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• 2001

The electronic absorption and Raman spectra of $\alpha\omega-diphenylpolyenyl$, anions Ph(CH)nPh- (DPn- , n = 3, 5, 7, 9, and 13), with odd number of carbons at the polyene part, have been studied in the tetrahydrofuran (THF) solutions and in their solid film states, respectively. In the case of Raman spectra for DPn- , the frequencies and relative intensities of some Raman peaks regularly change with the increase of polyene chain length. The spectral patterns of anions (DPn- ) are very similar with those of radical anion (DPn${\cdot}$- ). However, the C=C stretching peaks of DPn- anions are observed in the 25-35 cm-1 higher frequency region than those of DPn${\cdot}$- radical anions. In the case of long chain models such as DP9- and DP13- , the C=C stretching peaks are observed in even higher frequency region than those of the corresponding neutral polyenes such as DP8, DP10, and DP12. The Raman patterns of DPn- anions in the THF solutions are similar with those in their solid film states. On the other hand, their electronic absorption spectra show a considerable difference each other. The n- ${\pi}*$ electronic absorption bands of DPn- anions in the THF solutions have been observed in the 0.27-0.39 eV lower energy region than those in their solid film states due to the solvent effects on polyene anions.

• Bulletin of the Korean Chemical Society
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• 제17권4호
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• pp.324-330
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• 1996

We examined the formal oxidation states of Pb and Cu in the Pb2CuO4 slab of Pb2Sr2ACu3O8(A=Y1-xCaxor Nd1-xSrx) and their possible changes by oxygen incorporation in the Cu layer of the slab by performing tight-binding band electronic structure calculations on the Pb2CuO4+δ slab. Our results show that the most likely oxidation state of Pb is +2 and that of Cu is +1 for the Pb2CuO4 slab prior to oxidation. With small δ values, the oxygen incorporation occurs by the formation of such chain fragments as in YBa2Cu3O7-y along the a+b axis. The four-coordinate Cu atoms in the chain fragments are in the +3 oxidation states. For values of δ larger than 0.5, however, an additional oxygen (Oad) goes to the site along the b axis to form short Pb-Oad distances oxidizing Pb2+ to Pb4+. This change in the Pb oxidation state leads to the suppression of superconductivity due to the decrease of holes in the CuO2 layer.

• 대한화학회지
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• 제19권5호
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• pp.304-316
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• 1975

제이양자화 형식을 이용하여 분자 exciton 상태에서의 Stark 효과를 설명하는 이론을 전개하였다. 하나의 단위 세포당 두 개이상의 분자를 함유하는 결정에서의 스펙트럼 분리는 Stark효과 뿐만 아니라 Davydov 효과에도 관계 있으므로 이 두 효과를 모두 고려하여 결과에 반영되도록 하였다. 특히 단위세포당 두개의 분자를 함유하는 결정에 있어서의 스펙트럼 분리는 외부에서 걸어준 균일한 전기장의 세기에 따라 쌍곡선함수적으로 변한다는 것을 보였으며 이로부터 한 분자의 들뜬 상태에서의 쌍극자모멘트에 관한 정보를 얻을 수 있음을 밝혔다.

• 대한화학회지
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• 제56권1호
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• pp.14-19
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• 2012

We investigate the doublet and quartet potential energy surfaces associated with the gas-phase reaction between $Ti^+$ and $CF_3COCH_3$ for two plausible reaction pathways, $TiF_2^+$ and $TiO^+$ formation pathways by using the density functional theory (DFT) method. The molecular structures of intermediates and transition states involved in these reaction pathways are optimized at the DFT level by using the PBE0 functional. All transition states are identified by using the intrinsic reaction coordinate (IRC) method, and the resulting reaction coordinates describe how $Ti^+$ activates $CF_3COCH_3$ and produces $TiF_2^+$ and $TiO^+$ as products. On the basis of presented results, we propose the most favorable reaction pathway in the reaction between $Ti^+$ and $CF_3COCH_3$.

• Bulletin of the Korean Chemical Society
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• 제26권11호
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• pp.1735-1737
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• 2005

We obtain probabilities at a crossing of two linearly time-dependent potentials that are constantly coupled to the other by solving a time-dependent Schrödinger equation. We find that the system which was initially localized at one state evolves to split into both states at the crossing. The probability splitting depends on the coupling strength $V_0$ such that the system stays at the initial state in its entirety when $V_0$ = 0 while it is divided equally in both states when $V_0 \rightarrow {\infty}$ . For a finite coupling the probability branching at the crossing is not even and thus a complete probability transfer at $t \rightarrow {\infty}$ is not achieved in the linear potential crossing problem. The Landau-Zener formula for transition probability at $t \rightarrow {\infty}$ is expressed in terms of the probabilities at the crossing.