• Title/Summary/Keyword: Transition state theory

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The Effect of Ligand's Spin-Orbit Coupling and the Intermixing of │3d 〉 and │4p 〉 Cu Atomic Orbitals on Zero-Field Splitting in the Tetragonally Distorted Tetrahedral $CuCl_4^{2-}\;Complex^\ast$ (Cu 3d 와 4p 궤도함수의 혼성과 리간드의 Spin-Orbit Coupling 이 Tetragonally 일그러진 $CuCl_4^{2-}$ 착물의 Zero-Field Splitting에 미치는 영향)

  • Lee, Wang No;Choe, U Seong;Baek, U Hyeon;Kim, Dong Hui;Choe, Chang Jin;Lee, Gi Gye
    • Journal of the Korean Chemical Society
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    • v.34 no.1
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    • pp.37-43
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    • 1990
  • An effect of the spin-orbit coupling interaction of ligand orbitals and the intermixing │3d 〉and│4p > transition metal atomic orbitals on the ground state for a 3$d^9$ system in a strong crystal field of tetragonally distorted tetrahedral symmetry that belongs to the $D_{2d}$ point group has been investigated in this work, applying the degenerate perturbation theory. An LCAO-MO analysis in terms of the known energies of the d-d transitions for the tetragonally distorted $CuCl_4^{2-}$ ion in a single crystal of$Cs_2CuCl_4$shows that the covalent mixing of Cu 3d and ligand Cl 3p orbitals decreases dramatically with increasing Cu 4p contribution. The extent of effect on the energy level splitting for the ground state by the spin-orbit coupling interaction of ligand orbitals decreases significantly in orderTEX>$\Gamma_7(E)\;\to\;\Gamma_6(E)\; >\;\Gamma_7(B_2)\;\to\;\Gamma_6(E)\; >\;\Gamma_7(B_2)\;\to\;\Gamma_7(E)$.

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A Study of Temporality of a Critical Discourse on the Modern in the Late Japanese Colonial Period (일제말기 근대비판 담론의 시간성 연구: 세계사·전통·비상시)

  • Ko, Bong-Jun
    • Cross-Cultural Studies
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    • v.23
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    • pp.33-55
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    • 2011
  • In the late Japanese colonial period, from the Sino-Japanese War until the Pacific War, critical discourses on the modern were prevalent in Japan and the Joseon. Despite the absence of a consensus about the specific definition of the modern, most thinkers agreed that the modern was something to be overcome. While some regarded naturalism and capitalism of the West as the essence of the modern, some others named scientism and humanism as the nature of the western modernity. Additionally, some criticized the temporal concept of historicism and brought new meanings of 'tradition' into relief, and some others advocated overcoming 'the West inherent in us'. This study is to consider the temporality of the theory of overcoming the modern focusing on the following three notions-world history, tradition, and emergency-, and examines the antinomy of them. The first notion to consider is 'world history'. The theorists of overcoming the modern, including the Kyoto school, discarded the progressive ideology that had led the Western modern history, and instead introduced 'world history' as a new notion. Although this resulted from the imperialistic embracement of the theories of Ranke, a major positivist historian from Germany, it contained antinomy of remaining in 'history' which was the modern temporal view. The second notion is 'tradition'. While the critical mind of 'world history' brought 'time of world' into question in the context of temporal realization, the notion of 'tradition' was to understand 'time of history' itself as the modern and overcome it. The critical mind of the notion involves the attempts to criticize regarding history as a 'progressive' process and to discover tradition as 'the present past' or 'the eternal present'. However, it also contained antinomy; the 'tradition' here was a notion that was created in the modern times, not passed down from ancient times. The third notion to consider is 'emergency', which was a method to define the present time as a transition period toward a new era, relating to states of war. However, the theorists of overcoming the modern did not regard 'emergency' as a particular time that strayed from normal states, instead they thought is as 'a regularized exceptional state', namely 'a state in which exceptions have become regulations'. However, the notion also contained antinomy since the word 'emergency' connotes abnormality.

The Analysis of Successional Trends by Topographic Positions in the Natural Deciduous Forest of Mt. Chumbong (점봉산(點鳳産) 일대 천연활엽수림(天然闊葉樹林)의 지형적(地形的) 위치(位置)에 따른 천이(遷移) 경향(傾向) 분석(分析))

  • Lee, Won Sup;Kim, Ji Hong;Jin, Guang Ze
    • Journal of Korean Society of Forest Science
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    • v.89 no.5
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    • pp.655-665
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    • 2000
  • Taking account of the structural variation on species composition by topography, the successional trends were comparatively analyzed for the three topographic positions (valley, mid-slope, and ridge) in the natural deciduous forest of Mt. Chumbong area. The analysis was based upon the subsequent process of generation replacement by understory saplings and seedlings over the overstory trees which will be eventually fallen down. This study adopted the plot sampling method, establishing twenty $20m{\times}20m$ quadrats and collecting vegetation and site data on each different topographic position. The transition matrix model, which was modified from the mathematical theory of Markov chain, was employed to analyze the successional trends and thereafter to predict the overstory species composition in the future for each different topographic position. In valley, the simulation indicated the remarkable decrease in the proportion of species composition of present dominants Quercus mongolica and Fraxinus mandshurica from current 23% and 21% to around 4% of each at the steady state, which is predicted to take less than 200 years. On the other hand, the proportion of such species as Abies holophylla, Acer mono, Tilia amurensis, and Ulmus laciniata will increase at the steady state. In mid-slope, the result showed the remarkable decrease in the proportion of Juglans mandshurica, Kalopanax pictus, and Tilia amurensis from current 15%, 8%, and 15% to 2%, 1%, and 5%, respectively, at steady state predicted to take more than 250 years. In ridge, the current dominant Quercus mongolica was predicted to be decreased dramatically from 58% to 8% at steady state which could be achieved about 200 years. On the contrary, the proportion of Acer mono and Tilia amurensis will be increased from current 4% and 3% to more than 20% and 40%, respectively, at the steady state. Overall results suggested that the study forest is more likely seral rather than climax community. Even though a lot of variation is inevitable due to various kinds of site and vegetation development, the study forest is considered to be more than 200 years away from the steady state or climax in terms of overstory species composition.

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An Investigation into the Structure and Formation Process of the Capital of Balhae (발해 도성의 구조와 형성과정에 대한 고찰)

  • Kim, Jin Kwang
    • Korean Journal of Heritage: History & Science
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    • v.45 no.2
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    • pp.38-53
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    • 2012
  • The transition process of the Balhae's capital system(都城制度) is a step-by-step marker of the completion of the state's governing system(支配體制). The most important subject in investigating the formation process of the capital of Balhae is Shanggyeongsheng(上京城). That's because Shanggyeongsheng(上京城) with a threefold-castle structure(三重城) of royal palace(宮城)-internal castle(內城)-external castle(外城) in the side-to-side checkerboard type symmetrical structure has the most paradigmatic castle structure not only in Balhae but also in East Asia. Despite the fact that such structure of Shanggyeongsheng(上京城) has a lot of similarities in the type with Sudangchangansheng(上京城) in Chungwon, scholars were skeptical that it had the same structure with Sudangchangansheng(上京城) at the time when transferring the capital. If we review the result of excavation of Shanggyeongsheng(上京城) and the findings of the senior scholars, it can be understood that Shanggyeongsheng(上京城) has not only the structure of Sudangchangansheng(上京城) but also accepted the principle of construction projected in it. It was confirmed that there is room for reconsideration on the theory of step-by-step construction(段階別築造) which was claimed based on the point that the construction like today's construction was impossible with the level of national power at that time in that the layers whose difference in construction time between the place No. 2, the central point of the royal palace, and the palaces No. 3~5 could be found were not identified, in that the whole Shanggyeongsheng(上京城) was planned by the same standard scale and finally in that there is a good possibility of accepting Samjoje(三朝制). The Shanggyeongsheng(上京城) is the result of the construction conducted by careful planning from the beginning, and with its close relation with the King Mun's(文王) policy of civilian government(文治), it shows that the governing system of the state was completed during the reign of King Mun. Therefore, the construction of the capital and the principle of construction(造營原理) projected in it are based on the premise that the Chungwon culture(中原文化) was being understood to a considerable level, and this means that the view of the world(天下觀) that he wanted to implement expanded throughout the whole Balhae.

Investigations on data-driven stochastic optimal control and approximate-inference-based reinforcement learning methods (데이터 기반 확률론적 최적제어와 근사적 추론 기반 강화 학습 방법론에 관한 고찰)

  • Park, Jooyoung;Ji, Seunghyun;Sung, Keehoon;Heo, Seongman;Park, Kyungwook
    • Journal of the Korean Institute of Intelligent Systems
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    • v.25 no.4
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    • pp.319-326
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    • 2015
  • Recently in the fields o f stochastic optimal control ( SOC) and reinforcemnet l earning (RL), there have been a great deal of research efforts for the problem of finding data-based sub-optimal control policies. The conventional theory for finding optimal controllers via the value-function-based dynamic programming was established for solving the stochastic optimal control problems with solid theoretical background. However, they can be successfully applied only to extremely simple cases. Hence, the data-based modern approach, which tries to find sub-optimal solutions utilizing relevant data such as the state-transition and reward signals instead of rigorous mathematical analyses, is particularly attractive to practical applications. In this paper, we consider a couple of methods combining the modern SOC strategies and approximate inference together with machine-learning-based data treatment methods. Also, we apply the resultant methods to a variety of application domains including financial engineering, and observe their performance.

Molecular Orbital Studies on the Reaction Path and Reactivity of $S_N2$ Reactions. Determination of Reactivity by MO Theory (Part 69) (SN2 반응의 반응경로 및 반응성에 관한 분자궤도함수 이론적 연구)

  • Lee, Ik Choon;Cho, Jeoung Ki;Lee, Hae Hwang;O, Hyeok Geun
    • Journal of the Korean Chemical Society
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    • v.34 no.3
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    • pp.239-247
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    • 1990
  • The gas-phase S_N2$ reactions can be classified into neutral bimolecular, solvated, and ionic reactions; the neutral bimolecular reaction proceeds via retention mechanism whereas the ionic reaction produces inversion products. In the reaction of solvated nucleophile with one solvent molecule, a six-center transition state (TS) is formed and the two processes i.e., retention and inversion, are found to compete with a favored path depending on the electronic effect of the nucleophile and substituents in the substrate and on the steric requirement. In the ionic reaction, the difference in the energy barrier between the two processes reduces to a small value when the substrate methyl group is made bulky, leaving ability of the leaving group is improved and at the same time the negative charge of the nucleophile is dispersed. When the reaction center atom in the $S_N2$ reaction is changed to a larger sized second row elements, the activation barrier decreases since the steric crowding in the penta-coordinated TS is relieved. However within the same row, the barrier was found to increase as the atomic size decreased. For the boron, B, the barrier height was the least since in addition to the relatively large atomic size compared to C and N, it forms tetra-coordinated TS so that the steric crowding becomes nearly negligible.

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A Study on Non-Contact Vocal Instruction (비대면 가창 수업 방법 고찰)

  • Lim, Ji-Hyun;Min, Kyung-Won
    • Journal of Korea Entertainment Industry Association
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    • v.15 no.1
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    • pp.27-38
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    • 2021
  • Non-Contact society has arrived due to social distinctions by COVID 19 pandemic. The arrival of the era of non-contact is having a profound impact on educational activities as well as on our social and economic lives. In response to the pandemic situation universities and all other educational institutions have implemented non-contact online classes. In particular arts physical educations and other practical classes are experiencing many difficulties due to the limited environment caused by social distancing from COVID 19 pandemic. Vocal classes are undergoing a transition mainly from 1:1 individual face-to-face lessons or group teaching methods to the non-contact era of online teaching or lesson methods. It is necessary to look at the direction of non-face-to-face practical classes in preparation for accelerated educational innovation. Edu-tech, which innovates technology in the wake of the age of non-contact after COVID 19 pandemic is expected to begin in earnest at school sites in Korea which have remained in the traditional way of education. The purpose of this study is to effectively non-contact vocal instructional methods by cogitating the current state of higher practical education and vocal classes in Korea. In addition, This study conducted two components of satisfied instructions such as 'Priorlearning of monitoring of recorded singing', and 'Immediate analyzing of various vocal contents and supplementary lessons of music theory' with a research on the peos and cons of non-face-to-face vocal class. Over a period of time, The effective non-contact of vocal instructional methods is in need to supplement non-face-to-face vocal class problems and further research and system construction with non-face-to-face vocal class's pros and cons to construct high-quality lecture contents is warranted.

Analysis of teaching and learning contents of matrix in German high school mathematics (독일 고등학교 수학에서 행렬 교수·학습 내용 분석)

  • Ahn, Eunkyung;Ko, Ho Kyoung
    • The Mathematical Education
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    • v.62 no.2
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    • pp.269-287
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    • 2023
  • Matrix theory is widely used not only in mathematics, natural sciences, and engineering, but also in social sciences and artificial intelligence. In the 2009 revised mathematics curriculum, matrices were removed from high school math education to reduce the burden on students, but in anticipation of the age of artificial intelligence, they will be reintegrated into the 2022 revised education curriculum. Therefore, there is a need to analyze the matrix content covered in other countries to suggest a meaningful direction for matrix education and to derive implications for textbook composition. In this study, we analyzed the German mathematics curriculum and standard education curriculum, as well as the matrix units in the German Hesse state mathematics curriculum and textbook, and identified the characteristics of their content elements and development methods. As a result of our analysis, it was found that the German textbooks cover matrices in three categories: matrices for solving linear equations, matrices for explaining linear transformations, and matrices for explaining transition processes. It was also found that the emphasis was on mathematical reasoning and modeling when learning matrices. Based on these findings, we suggest that if matrices are to be reintegrated into school mathematics, the curriculum should focus on deep conceptual understanding, mathematical reasoning, and mathematical modeling in textbook composition.

First Principles Calculations on Magnetism of CrPt3(001) Thin Films (CrPt3(001) 박막의 자성: 제일원리계산)

  • Jeong, Tae Sung;Jekal, Soyoung;Rhim, S.H.;Hong, S.C.
    • Journal of the Korean Magnetics Society
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    • v.27 no.2
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    • pp.41-48
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    • 2017
  • Recent study shows that ordered alloy of $L1_2$ $XPt_3$ (M = V, Cr, Mn, Co, and Fe) exhibits various magnetic phases such as ferromagnetic-to-antiferromagnetic transition at the $MnPt_3$ surface. Moreover, it has been argued that $CrPt_3$, in particular, possess large magnetocrystalline anisotropy and Kerr rotation with possible violation of Hund's rule. As such, we extend our work to thickness dependence of the magnetic structure of $CrPt_3$ thin film using density functional theory. Magnetic ground state of the bulk $CrPt_3$ turns out to be ferromagnetic (FM), where other magnetic phases such as A-type (A-AF), C-type (C-AF), and G-type antiferromagnetic (G-AF) state have higher total energies than FM by 0.517, 0.591, and 0.183 eV, respectively, and magnetic moments of Cr in bulk are respectively 2.807 (FM), 2.805 (A-AF), 2.794 (C-AF) and $2.869_{{\mu}_B}$ (G-AF). We extend our study to $CrPt_3$(001) thin films with CrPt-and Pt-termination. The thickness and surface-termination dependences of magnetism are investigated for 3-9 monolayers (ML), where different magnetic phases from bulk emerge: C-AF for CrPt-terminated 3 ML and G-AF for Pt-terminated 5 ML have energy difference relative to FM by 8 and 54 meV, respectively. Furthermore, thickness- and surface-termination-dependent magnetocrystalline anisotropies of the $CrPt_3$(001) films are discussed.

Core-hole Effect on Partial Electronic Density of State and O K-edge x-ray Raman Scattering Spectra of High-Pressure SiO2 Phases (전자-정공 효과(Core-Hole Effect) 적용에 따른 SiO2 고압상들의 전자구조 및 O K-edge X-선 Raman 산란 스펙트럼 계산 결과 분석)

  • Khim, Hoon;Yi, Yoo Soo;Lee, Sung Keun
    • Journal of the Mineralogical Society of Korea
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    • v.30 no.2
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    • pp.59-70
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    • 2017
  • $SiO_2$ is one of the most abundant constituents of the Earth's crust and mantle. Probing its electronic structures at high pressures is essential to understand their elastic and thermodynamic properties in the Earth's interior. The in situ high-pressure x-ray Raman scattering (XRS) experiment has been effective in providing detailed bonding transitions of the low-z materials under extreme compression. However, the relationship between the local atomic structures and XRS features at high pressure has not been fully established. The ab initio calculations have been used to overcome such experimental difficulties. Here we report the partial density of states (PDOS) of O atoms and the O K-edge XRS spectra of ${\alpha}-quartz$, ${\alpha}-cristobalite$, and $CaCl_2$-type $SiO_2$ phases calculated using ab initio calculations based on the full-potential linearized augmented plane wave (FP-LAPW) method. The unoccupied O PDOSs of the $CaCl_2$-type $SiO_2$ calculated with and without applying the core-hole effects present significantly distinctive features. The unoccupied O p states of the ${\alpha}-quartz$, ${\alpha}-cristobalite$ and $CaCl_2$-type $SiO_2$ calculated with considering the core-hole effect present similar features to their calculated O K-edge XRS spectra. This confirms that characteristic features in the O K-edge XRS stem from the electronic transition from 1s to unoccupied 2p states. The current results indicate that the core-hole effects should be taken in to consideration to calculate the precise O K-edge XRS features of the $SiO_2$ polymorphs at high pressure. Furthermore, we also calculated O K-edge XRS spectrum for $CaCl_2$-type $SiO_2$ at ~63 GPa. As the experimental spectra for these high pressure phases are not currently available, the current results for the $CaCl_2$-type $SiO_2$ provide useful prospect to predict in situ high-pressure XRS spectra.