6-Nitrobenso(α)pyrene 의 구조에 대한 양자역학 계산

박해윤,유혜련 순천향대학교 기초과학연구소 2003 순천향자연과학연구 논문집 Vol.9 No.1

The optimized structure of 6-nitrobenzo(α)pyrene (C₂。H₁₁NO₂) using Hartree Fock and B3LYP method with several basis sets was calculated and compared to the experimental structure. Hartree Fock calculation using 6-31G(d) basis set showed that the energy of triplet state was 8.637 eV higher than the ground singlet state. The optimized structures of benzo(α)pyrene group of the singlet and triplet states are nearly planar. The dihedral angle between nitro group and benzo(α)pyrene ring backbone is calculated as to be 54.7˚~71.3˚, which is similar to the experimental value of 69.5˚. Potential energy surface scan through the rotation of C-N bond shows that energy maxima occur at 0˚ and 90˚ of the dihedral angle between intro group and benzo(α)pyrene ring backbone. The calculated torsional strains were 2.150 kcal/mol and 0.109 kcal/mol at C-C-N-o dihedral angles of 0˚ and 90˚, respectively.

X와 B 전자상태 요오드 분자의 위치에너지곡선 계산

박해윤 순천향대학교 기초과학연구소 1998 순천향자연과학연구 논문집 Vol.4 No.2

Potential energy curves for the ground X state and excited B state of iodine molecule have been calculated using Rydberg-Klein-Rees methods. From the calculated potential energy curves exact vibrational wavefunctions are calculated by direct numerical solution of radial Schroedinger equation. The calculated eigenvalues were compared with the observed vibrational energies in order to test the accuracy of potential energy curves for both states. Rotational constants for all vibrational levels are also calculated and compared with observed values. The agreement between the calculated and observed values shows the calculated potential curves are very close to the real curves.

윈도우용 분자역학계산 프로그램 개발과 응용

박해윤 순천향대학교 기초과학연구소 1995 순천향자연과학연구 논문집 Vol.1 No.1

Program for optimizing molecular structure using molecular mechanics was developed to run on the Windows operating system. To show three dimensional structure of molecule without ambiguity, the molecule is displaying on th screen all the time during execution of the program and can be rotated, translated or magnified. Molecular geometries such as bond angle and dihedral angle can also be easily changed. The program was applied successfully to calculate molecular geometries an dipole moments of methane, ethane, ethylene, acetylene, water and ammonia, and to calculate rotational barriers of ethane, propane and n-butane.

Effect on binding properties of modified PPO and anthraquinone dye

박해윤,박해성,서관호 한국고분자학회 2006 한국고분자학회 학술대회 연구논문 초록집 Vol.2006 No.4

$C_{13}H_{15}N_3O_3$의 결정 구조

박해윤,김문집,박호종,Park, Hai-Yoon,Kim, Moon-Jib,Park, Ho-Jong 한국결정학회 2004 韓國結晶學會誌 Vol.15 No.1

The structure of $C_{12}H_{15}N_3O_3$ has been determined by X-ray diffraction methods. The crystal system is monoclinic, space group $P2_1/c$, unit cell constants, a = 12.9955(9) ${\AA}$, b = 7.7137(5) ${\AA}$, c = 13.4699(11) ${\AA}$, ${\beta}$ = 107.86(1)$^{\circ}$, V = 1285.2(1) ${\AA}^3$, T = 296 K, Z = 4, $D_c$ = 1.350 $Mgm^{-3}$. The intensity data were collected on an Enraf-Nonius CAD-4 Diffractometer with graphite monochromated Mo $K{\alpha}$ radiation (${\lambda}$ = 1.71073 ${\AA}$). The molecular structure was solved by direct methods and refined by full-matrix least squares to a final R = 4.19% for 1644 unique observed $F_0\;>\;4{\sigma}(F_0)$ reflections 193 parameters. X-선 회절법을 이용하여 $C_{12}H_{15}N_3O_3$의 분자 및 결정구조를 해석하였다. 이 결정의 결정계는 Monoclinic이고 공간군은 $P2_1/c$이며, 단위포 상수는 a = 12.9955(9) ${\AA}$, b = 7.7137(5) ${\AA}$, c = 13.4699(11) ${\AA}$, ${\beta}$ = 107.86(1)$^{\circ}$, V = 1285.2(1) ${\AA}^3$, T = 296 K, Z = 4, $D_c$ = 1.350 $Mgm^{-3}$이다. 회절반점들의 세기는 Enraf-Nonius CAD-4 Diffractometer로 얻었으며 Mo $K{\alpha}$선(${\lambda}$ = 1.71073 ${\AA}$)을 사용하였다. 분자구조는 Direct method로 풀었으며, $F_0\;>\;4{\sigma}(F_0)$인 1644개의 독립 회절 데이터에 대하여 최소자승법으로 193개의 변수를 정밀화하여 최종 신뢰도 값 R = 4.19%을 얻었다.

제1차 한ㆍ태평양도서국 외교장관회의 개최 성과와 향후 과제

박해윤 한국외교협회 2011 외교 Vol.98 No.0

이기종 모바일 플랫폼에 애플리케이션 이식성 평가 기법

박해윤,유해영,Park, Hae-Yoon,Yoo, Hae-Young 한국정보처리학회 2011 정보처리학회논문지D Vol.18 No.2

최근 스마트폰과 같은 다양한 애플리케이션을 사용할 수 있는 모바일폰의 유행에 힘입어 모바일 애플리케이션 수요가 폭발적으로 증가하고 있고, 이에 따라 모바일 애플리케이션에서에 품질의 중요성도 점차 커지고 있다. 하지만 모바일 애플리케이션은 다양한 플랫폼이나 모바일폰의 제약사항에 따라 플랫폼이나 디바이스 장치 간의 호환성이 떨어지는 특성을 가짐으로써, 다른 플랫폼에서 애플리케이션을 재사용하기 위해서 해당 플랫폼이나 모바일폰의 제약사항에 따라 다시 개발해야하는 제약을 가진다. 따라서, 본 논문에서는 모바일 애플리케이션을 타 플랫폼에서 재사용하기 위해, 이식할 때 발생할 수 있는 문제를 확인하고 그에 따른 기존 모바일 애플리케이션에 이식의 편이를 확인할 수 있는 이식성 품질 평가 기법을 제안한다. 이에 따라 제안한 이식성의 편이를 나타내는 이식성 점수를 확인함으로써 모바일 애플리케이션이 타 플랫폼에 이식될 때 발생할 수 있는 문제점을 확인하고 이에 따른 재개발 가능 여부와 노력 정도를 확인할 수 있는 근거가 될 수 있을 것으로 기대된다. 또한 이를 모바일 애플리케이션의 설계부터 고려한다면 다양한 모바일 플랫폼에 좀 더 쉽게 이식할 수 있는 품질 좋은 모바일 애플리케이션을 개발할 수 있는 방법이 될 수 있을 것으로 기대된다. However a mobile application has limited compatibility to other platforms and device. So a mobile application should be rebuilt as particular restrictions of platforms or mobile phones when the mobile application is reused for other platforms. However a mobile application has limited compatibility to other platforms and device. So a mobile application should be rebuilt as particular restrictions of platforms or mobile phones when the mobile application is reused for other platforms. This paper ascertains problems when a mobile application is transplanted for reusing into other platforms, and suggests to evaluation systems of portability's quality that we can check the portability convenience of the existing mobile application. As we confirm its grade that shows convenience of suggested portability, we are able to check problems issued when a mobile application implants to other platforms. Then it is expected that we can check capability of rebuilding and endeavor rate. Also if the method will be considered at the first step of designing a mobile application, it will be the best way to develop the better mobile application that we can easily implant many other mobile platforms.

Morse 진동자 모델을 이용한 이원자분자의 흡수스펙트럼 분석

박해윤 순천향대학교 기초과학연구소 1997 순천향자연과학연구 논문집 Vol.3 No.1

Several different descriptions in different sources of the Birge-Sponer extrapolation methods based on Morse oscillator model are discussed. In the correct description, the dissocation limit and dissocaition energy should be different. Morse oscillator model used often to analyze the electronic absorption spectrum of diatomic molecule are applied to determine spectroscopic constants of the B electronic state of iodine molecule. Calculation of the dissociation energy using all of the observed vibrational energy levels gives poor result. However extrapolation of calculated dissociation energies in Morse oscillator model by considering only higher observed vibrational energy levels gives reliable and accurate value of the dissociation energy of the B state of iodine.

요오드 분자의 B-X 전이에 대한 Franck-Condon factor 계산

박해윤 순천향대학교 기초과학연구소 1997 순천향자연과학연구 논문집 Vol.3 No.2

Exact vibrational wavefunctions for the ground state and excited B state of iodine molecule have been calculated by direct numerical solution of radial Schroedinger equation using previously published Rydberg-Klein-Rees potentials. The calculated eigenvalues were compared with the observed vibrational energies in order to test the accuracy of potential energy curves for both states. Franck-Condon factors have been also calculated for the B(v'=0-60) X(v"=0-3) transition system of I₂, and show oscillations with vibrational quantum numbers with the maximum at v'=30, 20, 15 levels of the B state for the transition form v"=0,1,2,3 levels of the ground state respectively.

요오드 분자의 레이저유도 형광 연구

박해윤 순천향대학교 기초과학연구소 1998 순천향자연과학연구 논문집 Vol.4 No.1

The iodine molecule has been excited by 632.8 ㎚ He-Ne laser and the resulting laser-induced fluorescence (LIF) spectrum of I₂has been analyzed. The LIF spectrum consists of several strong bands due to the B³Πou (v' = 6) - X¹Σg (v" = 1∼19) transition. Weak bands originating from v' = 11 level of B³Πou excited state was also observed. Some discussions about the Franck-Condon factors were given and spectroscopic constants for the ground state of I₂were calculated.