• Journal of the Korean Chemical Society
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• v.67 no.1
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• pp.13-18
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• 2023

We evaluate electron density functional theories for the computation of 0-1 and 1-2 transition energies of local OH stretching motion of water molecules in condensed phases. By examining thirteen density functionals and nine sets of basis functions, it was found that the optimal combination that predicts the transition energies highly correlated with those calculated by the coupled cluster theory, CCSD(T), is the hybrid density functional theory developed by Head-Gordon group, ωB97X(D)/6-31+G^*.

• Journal of the Mineralogical Society of Korea
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• v.31 no.1
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• pp.13-22
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• 2018

Aluminum silicates ($Al_2SiO_5$) undergo phase transitions among kyanite, andalusite, and sillimanite depending on temperature and pressure conditions. The minerals are often used as an important indicator of the degree of metamorphism for certain metamorphic rocks. In this study, we have applied classical molecular dynamics (MD) simulations and density functional theory (DFT) to the aluminum silicates. We examined the crystal structures as a function of applied pressure and the corresponding stabilities based on calculated enthalpies at each pressure. In terms of the lattice parameters, both methods showed that the volume decreases as the pressure increases as observed in the experiment. In particular, DFT results differed from experimental results by much less than 1%. As to the relative stability, however, both methods showed different levels of accuracy. In the MD simulations, a transition pressure at which the relative stability between two minerals reverse could not be determined because the enthalpies were insensitive to the applied pressure. On the other hand, in DFT calculations, the relative stability relation among the three minerals was consistent with experiment, although the transition pressure was strongly dependent on the choice of the electronic exchange-correlation functional.

• Journal of the Korean Chemical Society
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• v.63 no.3
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• pp.151-159
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• 2019

The TADF properties for carbazol-dicyanobenzene, carbazol-diphenyl sulfone, carbazol-benzonitrile derivatives as OLED candidate materials are theoretically investigated using density functional theory (DFT) with $6-31G^{**}$, cc-pVDZ, and cc-pVTZ basis sets. The optimized geometries, harmonic vibrational frequencies, and HOMO-LUMO energy separations are predicted at the B3LYP/$6-31G^{**}$ level of theory. The harmonic vibrational frequencies of the molecules considered in this study show all real numbers implying true minima. The time dependent density functional theory (TD-DFT) calculations have been also applied to investigate the absorption and emission wavelength (${\lambda}_{max}$), energy differences (${\Delta}E_{ST}$) between excited singlet ($S_1$) and triplet ($T_1$) states of candidate materials.

• Journal of the Korean Magnetics Society
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• v.5 no.4
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• pp.324-334
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• 1995

앞의 논문에서 살펴 본바와 같이 밀도 범함수 이론에 바탕을 둔 제일 원리적 에너지 띠 계산 방법의 하나인 FLAPW(Full-potential Linearized Augmented Plane Wave) 방법 에 의해 표면, 계면, 초격자에서의 전자 구조및 자기적 성질, 그리고 구조적 성질이 잘 설명될수 있음을 보았다. 이러한 성공적 결과에도 불구하고 전자구조 계산 방법은 풀어야할 새로운 문제에 직면하고 있는데 그 중 중요한 것은 스핀-궤도 결합(spin-orbit coupling : SOC)을 어떻게 취급하며, 그 결과로 나타나는 자기 결정 이방성( magnetocrystallinge anisotropy : MCA)과 강자성 금속에서 나타나는 광자기적 효과를 설명하는 것이다.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.1-7
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• 2016

Triphenylsulfonium 양이온(TPS)은 잘 알려진 광산 생성자(photoacid generator, PAG)중 하나로 양이온성 중합반응(cationic polymerization)의 개시제로 널리 사용됐으며, 유기발광다이오드의 활성층, 폴리머 발광다이오드의 전자주입층을 구성하는 재료로도 사용되고 있다. TPS는 200nm 주변의 빛을 흡수하면 탄소-황 결합이 끊어져 페닐 라디칼과 diphenylsulfonium 양이온 라디칼로 분해되는 것이 알려져 있다. 본 연구에서는 밀도범함수이론과 시간의존 밀도범함수이론을 이용 triphenylsulfonium 이온의 광학적 특성을 조사하였다. 가장 안정한 구조를 기준으로 자외선 흡광 스펙트럼을 계산하였고, 실험값에 잘 맞는 것을 확인하였다. TPS의 빛에 의한 해리 과정을 알아보기 위해 페닐-황 결합 길이를 변화시키며 TPS의 흡광 스펙트럼을 계산, 여기상태 포텐셜 에너지 곡선을 구할 수 있었다. 결합의 분해에 이용되는 상태들은 주로 점유 분자 오비탈에서 최저준위 비점유 분자 오비탈(LUMO)로 들뜨는 성분을 가지고 있었는데, 이는 LUMO가 반결합성 오비탈이기 때문이다.

• Journal of the Korean Chemical Society
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• v.59 no.1
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• pp.9-17
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• 2015

The density functional theory (DFT) calculations on $(H_2O)_n@C_{60}$, (n=1-10) complexes have been performed to elucidate hydrogen interaction between fullerene and water clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also compare the H-bond interaction between $(H_2O)_n$ and $(H_2O)_n@C_{60}$, (n=1-10) clusters.

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.132-144
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• 2017

현재, 빛을 이용한 화학 연구가 활발히 진행되고 있고 이러한 연구는 양자역학을 기반으로 화학에서 상당히 중요한 부분을 차지하고 있다. 또한 컴퓨터의 발전에 따라 여러 계산 모델들이 개발되고 있다. 본 논문에서는 회전파 근사(Rotating Wave Approximation, RWA)를 통해 라비 진동을 이론적으로 확인하고, 가장 간단한 연속파 레이저와 두 에너지 준위에서 시작하여 레이저 펄스와 두 에너지 준위, 레이저 펄스와 이원자분자인 $Na_2$ 분자의 두 전자에너지 퍼텐셜 준위, 그리고 실제 시간 밀도 범함수 이론(Real-Time Time Dependent Density Functional Theory, RT-TDDFT)이란 제일원리계산을 통해 연속파 레이저와 $H_2$ 분자와 $C_2H_4$ 분자에서까지 관찰하였다. 이 연구를 통해 공명 전이의 경우 펄스의 면적이 ${\pi}$의 홀수 배일 때 완전한 입자수 전이가 일어나는 펄스 면적 정리를 확인할 수 있었고, 이원자분자인 $Na_2$의 경우엔 펄스의 지속시간도 입자수 전이에 영향을 미친다는 것을 확인하였다. 더 나아가 $H_2$ 분자와 $C_2H_4$ 분자에서는 RT-TDDFT 계산을 통해 라비 진동을 확인할 수 있었고, 두 종류의 기저함수간의 대조를 통해 기저함수 선택의 중요성을 알아보았고, 가장 중요하게는 레이저를 잘 조작하면 입자를 원하는 상태로 들뜨게 할 수 있다는 것이란 결론을 얻게 되었다.

• Journal of the Korean Chemical Society
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• v.55 no.1
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• pp.7-13
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• 2011

As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of concepts of exchange-correlation functionals in computational calculations. For achieving this aim, it is necessary to perform different theoretical methods for many groups of materials. We have performed hybrid density functional theory (DFT) methods to investigate the density charges of atoms in rings and cages of carbon nanotube. DFT methods are engaged and compared their results. We have also been inclined to see the impression of exchange and correlation on nuclearnuclear energy and electron-nuclear energy and kinetic energy. With due attention to existence methods, B3P86, B3PW91, B1B96, BLYP and B3LYP have used in this work.

• Journal of the Korean Chemical Society
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• v.66 no.3
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• pp.185-193
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• 2022

The theoretical investigation has been performed to predict thermodynamic stability, density, detonation velocity, and detonation pressure of energetic salts produced by pairing of nitrogen-rich anions (tetrazine, oxadiazole etc.) and cations (NH₃OH⁺, NH₂NH₃⁺, CH₉N₆⁺, C₂H₆N₅⁺). All possible geometries and the binding energy for the trigger bond of energetic salts have been optimized at the B3LYP/cc-pVDZ level of theory. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the G2MP2 level of theory. The predicted results reveal that the energetic salts including small sized NH₃OH⁺(1) and NH₂NH₃⁺(2) cations increase detonation property. And also the energetic salts including more amino group (-NH₂) such as CH₉N₆⁺(3) cation increase thermodynamic stability. These results provide basic information for the development the high energy density materials (HEDMs).

• Journal of the Korean Chemical Society
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• v.64 no.6
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• pp.334-344
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• 2020

The adsorption of various atmospheric harmful gases (COx, NOx, SOx) on graphene-like Germanene 2D sheet was theoretically investigated using density functional theory(DFT) method. The structures were fully optimized at the B3LYP/cc-pvDZ and CAM-B3LYP/cc-pvDZ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The adsorptions of gases on the Germanene sheet were predicted to be a physisorption process for CO, CO2, NO, and SO2 gases but to be a chemisorption process for NO2, SO, and SO2 gases.