• 한국안광학회지
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• 제2권1호
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• pp.17-24
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• 1997

Gauss 함수와 Lorentz 함수의 convolution인 Voight 함수를 혼합 알칼리 유리, 전이금속 산화물을 첨가시킨 유리 등의 MAS-NMR 스펙트럼의 시뮬레이션에 적용시켜 보았다. Gauss와 Lorentz의 convolution은 적분할 수 없으므로 어떤 형태를 갖는 Voight 함수는 없다. 그래서 컴퓨터를 이용한 개념적(원시적) 적분 방법으로 각 진동수에 대하여 Voight 함수 값을 얻었고, 그것은 MAS-NMR 스펙트럼과 매우 잘 일치하였다. 이 과정에서 MAS-NMR lineshape의 변화(Gauss에서 Lorentz lineshape으로의 변화 또는 그 반대)를 알 수 있다. 그러므로 다음과 같은 경우는 주의해야 할 것으로 생각된다. 유리의 구조, 전도 기구 또는 혼합 알칼리 효과 등을 연구하기 위해 NMR 스펙트럼을 컴퓨터 시뮬레이션 할 때 NMR 스펙트럼의 lineshape을 Gauss 함수 꼴로 가정해서 수행하는 경우가 대부분인데 이때 주의해야 할 것이다. 왜냐하면, NMR 스펙트럼 선 모양이 실제로는 Voight 함수 형태로 나타날 수 있기 때문이다.

• Journal of the Optical Society of Korea
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• 제17권3호
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• pp.279-282
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• 2013

This work presents a theoretical study on the analytical calculation of the lineshape of polarization spectroscopy (PS) for the transition line $5s^2\;^1S_0{\rightarrow}5s5p\;^1P_1$ of $^{88}Sr$. From the obtained analytical form of the PS spectrum, we were able to identify how the saturation affected the lineshape of the PS spectrum. The results obtained will be useful for polarization spectroscopy experiments using the alkaline-earth atoms such as Sr or Yb.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.980-986
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• 2012

In this paper we develop a minimalist model of single molecule spectroscopy in a dynamic environment. Our model is based upon a lattice system consisting of a probe molecule embedded in an Ising-model like environment. We assume that the probe molecule interacts with the Ising spins via a dipole-dipole potential, and calculate free energy curves and lineshapes of the system. To investigate fluctuation behavior of the system we exploit the metadynamics sampling method. In particular, using the method, we calculate the free energy curve of magnetization of the lattice and that of the transition energy of the probe molecule. Furthermore, we compare efficiencies of three different sampling methods used; unbiased, umbrella, and metadynamics sampling methods. Finally, we explore the lineshape behavior of the probe molecule as the system undergoes a phase transition from a sub-critical and to a super-critical temperature. We show that the transition energy of a probe molecule is broadly distributed due to the heterogeneous, local environments.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2001년도 제21회 학술발표회 초록집
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• pp.79-79
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• 2001

• Journal of Magnetics
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• 제16권2호
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• pp.108-113
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• 2011

The electron spin resonance lineshape (ESRLS) function for the electron spin resonance linewidth (ESRLW) of $Cr^{3+}$ (S = 3/2) in ferroelectric lithium niobate single crystals doped with 0.05 wt% of Cr, is obtained by using the projection operator technique (POT), developed by Argyres and Sigel. The ESRLS function is calculated to be axially symmetric about the c - axis and analyzed by using the spin Hamiltonian $H_{SP}={\mu}_B(B{\cdot}{^\leftrightarrow_{g}}{\cdot}S)+S{\cdot}{^\leftrightarrow_{D}}{\cdot}S$ with the parameters g = 1.972 and D = $0.395\;cm^{-1}$. In the ca plane, the linewidths show a strong angular dependence, whereas in the ab plane, they are independent of the angle. This result implies that the resonance center has an axial symmetry along the c - axis. Further, from the temperature dependence of the linewidths that is shown, it can be seen that the linewidths increase as the temperature increases, at a frequency of v = 9.27GHz. This result implies that the scattering effect increases with increasing temperature. Thus, the POT is considered to be more convenient to explain the scattering mechanism as in the case of other optical resonant systems.

• 한국진공학회지
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• 제5권1호
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• pp.33-38
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• 1996

The induced linewidth, frequency shift and absorption spectrum for a molecular dipole in the vicinity of a phase -conjugate mirror have been investgated within a classical phenomenological model, with particularreference to the technique of optical phase conjugation by a surface. While the shifts and the widths show similar characteristics as those obtained recently by Bochove who considered the problem within the context of four-wave mixing, the results obtained in the present model can be defined uniquely with the possibility of an infinite lifetime for the excited admolecule . Furthermore, the absorption lineshape obtained here some interesting features which depend on both the magnitude and the phase of the complex reflectivity of the mirror.

• 한국자기공명학회논문지
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• 제8권1호
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• pp.47-54
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• 2004

We have measured the linewidth and g-factor of EPR signals of the single crystal Mn$_{x}$Si$_{1-x}$ as a function of Mn-composition (0.4$\leq$x$\leq$0.9). We have investigated the linewidth of Mn$_{0.49}$Si$_{0.51}$ as a function of temperature (100 $\leq$ T $\leq$ 300 K). From these results EPR linewidth equation could be fitted for experimental data of EPR linewidth. This type of equation is similar to the shape of EPR linewidth of DMS (dulite magnetic semiconductor).or).r).

• Journal of the Optical Society of Korea
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• 제8권4호
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• pp.156-162
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• 2004

The spectroscopic model is proposed to analyze the gain bandwidth of a fiber Raman amplifier (FRA) with a multiple wavelength pumping scheme based on Raman gain theory. The oscillatory lineshape, which is the analytic function to analyze Raman gain spectra, allows us to estimate the gain bandwidth of the FRA. Based on the proposed theoretical modeling, we design and analyze the characteristics of the FRA using the combined multiwavelength pumping sources. We achieved the extended gain bandwidth of the FRA over 80 nm with the small gain ripple less than 0.5 dB. Threshold pumping power and effective noise figure for the FRA can be also analyzed by using the proposed model, which is also applicable for versatile fibers with other doping materials. The proposed analysis method can be useful for the design of FRA with the multiwavelength pumping scheme.

• Bulletin of the Korean Chemical Society
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• 제18권10호
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• pp.1094-1099
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• 1997

The rotational barriers of thioacetamide (TA) and acetamide (AA) were studied using the ab-initio molecular orbital theory and NMR spectroscopy. The calculated rotational barriers using MP2/6-31G**//MP2/6-31G** for TA was 72.26 kJ/mol and 58.19 kJ/mol for AA, respectively. These results are good agreement with the experimental data. The tendency for the change of structural parameters is consistent with the result of formamide. In both amides, the rotational barrier arises from the pyramidalization of nitrogen. The chemical shifts of both amides are shifted upfield when temperature is raised, which confirms pyramidalization of nitrogen. The lineshape of 1H-NMR spectra of TA shows quintet which is contributed from two triplet spectra. This means that the distribution of electrons around the nitrogen is rather symmetric. Ab-initio calculations of electric field gradient for both amides confirm the above results. The above experimental results are well understood by Keith's view on thioamides, which excludes the contribution of resonance structure and considers the origin of rotational barrier to be the same in both thioamides and in corresponding amides.

• 한국결정성장학회지
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• 제7권1호
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• pp.6-17
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• 1997

Czochralski법으로 용융상태에서의 조성이 congruent(48.6 mol%$Li_2O$), stoichiomet-ric(50.0 mol%$Li_2O$), Li-rich(54.6 mol%$Li_2O$, 58 mol%$Li_2O$), 한 결정과 congruent한 조성에 $K_2$O를 6wt.% 첨가한 결정을 c-축 방향으로 성장시켰다. 성장된 결정들은 분말 X-선 회절 실험에 의해 확인하고 편광 현미경과 투과 X-선 Laue법에 의해 축을 결정한 후 절단하여 65 mol%$Li_2O$의 Li-rich 2-phase powder에서 VTE 처리한다. VTE 처리한 시료는 상온에서 결정내 $Fe^{3+}$ 이온에 대한 EPR 스펙트럼과 UV-스펙트럼을 측정하고 이 온도에서의 IR-스펙트럼은 $OH^-$ 이온 농도를 증가시키기 위하여 수증기 분위기에서 열처리한 후 측정한다. 측정 결과를 as grown 상태의 결정에 대한 결과와 비교 분석한다. 상온에서의 결정내 $Fe^{3＋}$ 이온에 대한 EPR 실험 결과 VTE 처리한 시료들의 EPR 스펙트럼은 허용되지 않은 천이에 의한 스펙트럼이 사라지고 허용된 천이에 의한 스펙트럼은 세기가 증가하며 lineshape가 거의 대칭적으로 되고 선폭도 훨씬 줄어든다. 상온에서의 각 시료에 대한 UV-스펙트럼의 흡수단은 VTE 처리하면 단파장쪽으로 이동하며 VTE 처리한 모든 시료의 흡수단이 거의 동일하다. $OH^-$이온에 의한 IR-흡수 스펙트럼은 VTE 처리한 시료의 경우 $3465\textrm{cm}^{-1}$ 성분 스펙트럼이 현저하게 중가한다. 이 결과에 의하면 본 실험과 같은 조건에서 VTE 처리한 시료들은 결정내 [Li]/[Nb] 비가 거의 1인 stoichiometric한 결정이 되었음을 알 수 있다.