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Differential evolution algorithm approach for describing vibrational solvatochromism

Authors
Kwac, KijeongCho, Minhaeng
Issue Date
7-10월-2019
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.151, no.13
Indexed
SCIE
SCOPUS
Journal Title
JOURNAL OF CHEMICAL PHYSICS
Volume
151
Number
13
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/62538
DOI
10.1063/1.5120777
ISSN
0021-9606
Abstract
We model the solvation-induced vibrational frequency shifts of the amide I and amide II modes of N-methylacetamide in water and the nitrile stretch mode of acetonitrile in water by expressing the frequency shift as a polynomial function expanded by the inverse power of interatomic distances. The coefficients of the polynomial are optimized to minimize the deviation between the predicted frequency shifts and those calculated with quantum chemistry methods. Here, we show that a differential evolution algorithm combined with singular value decomposition is useful to find the optimum set of coefficients of polynomial terms. The differential evolution optimization shows that only a few terms in the polynomial are dominant in the contribution to the vibrational frequency shifts. We anticipate that the present work paves the way for further developing different genetic algorithms and machine learning schemes for their applications to vibrational spectroscopic studies.
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