Theoretical Study on the Absorption Spectrum of a Chromophore in Liquid 


Vol. 52,  No. 1, pp. 7-15, Feb.  2008
10.5012/jkcs.2008.52.1.007


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  Abstract

색소 분자들의 전자 흡수스펙트럼에 영향을 주는 분자 핵 운동은 이론적으로 양자동역학적 시간상 관함수로 표현된다. 본 연구에서는 분자동역학 전산모사와 양자화학적 계산등의 순 이론적 계산을 이용해 고전역학적 시간상관함수를 구하고 두 가지의 준고전역학적 근사방법으로 양자동역학적 시간상관함수를 얻었다. 또한 이차 축적전개 근사식을 이용하여 액체상에 있는 nile blue 색소분자의 전자전이 흡수스펙트럼을 얻었다. 계산 결과는 실험에서 얻은 스펙트럼과 비교적 잘 일치하였으며, 실험 결과와의 비교를 통해, 본 계의 용매화 동역학의 시간 척도는 1ps 보다 길며 색소분자에 인접한 용매분자들이 용매화에 영향을 주는 주 성분임을 확인하였다. Molecular motion influencing the absorption spectrum of a chromophore in liquid is theoretically described by a quantum mechanical time correlation function. In the present paper, we developed a theoretical method to calculate such a quantum mechanical time-correlation function from a classical time-correlation function using semiclassical approximations. The calculated time-correlation function was combined with the second order cumulant expansion method to calculate the absorption spectrum of nile blue in acetonitrile. Reasonably good agreement with experimental spectrum was obtained. From the comparison with experimental spectrum, we concluded that the time scale of solvation dynamics of the system should be longer then 1ps and the first shell of solvent is the major contribution to the solvation dynamics.

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  Cite this article

[IEEE Style]

J. M. Woo and M. Yang, "Theoretical Study on the Absorption Spectrum of a Chromophore in Liquid," Journal of the Korean Chemical Society, vol. 52, no. 1, pp. 7-15, 2008. DOI: 10.5012/jkcs.2008.52.1.007.

[ACM Style]

Jung Moon Woo and Mino Yang. 2008. Theoretical Study on the Absorption Spectrum of a Chromophore in Liquid. Journal of the Korean Chemical Society, 52, 1, (2008), 7-15. DOI: 10.5012/jkcs.2008.52.1.007.

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ISSN(Print) 1017-2548
ISSN(Online) 2234-8530