Molecular dynamics simulation study of N-methylacetamide in water. II. Two-dimensional infrared pump-probe spectra

Kijeong Kwac; Minhaeng Cho

doi:10.1063/1.1580808

Molecular dynamics simulation study of N-methylacetamide in water. II. Two-dimensional infrared pump-probe spectra

Kijeong Kwac, Minhaeng Cho^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

181 Citations (Scopus)

Abstract

The 2D IR PP signal of a three-level system coupled to bath degrees of freedom was theoretically derived. Using the correlation function of the fluctuating amide I mode frequency of NMA in D₂O, time-resolved 2D IR PP spectra were calculated and compared with the experimental results of Woutersen et al.

Original language	English
Pages (from-to)	2256-2263
Number of pages	8
Journal	Journal of Chemical Physics
Volume	119
Issue number	4
DOIs	https://doi.org/10.1063/1.1580808
Publication status	Published - 2003 Jul 22

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Copyright 2008 Elsevier B.V., All rights reserved.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1580808

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title = "Molecular dynamics simulation study of N-methylacetamide in water. II. Two-dimensional infrared pump-probe spectra",

abstract = "The 2D IR PP signal of a three-level system coupled to bath degrees of freedom was theoretically derived. Using the correlation function of the fluctuating amide I mode frequency of NMA in D2O, time-resolved 2D IR PP spectra were calculated and compared with the experimental results of Woutersen et al.",

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AU - Kwac, Kijeong

AU - Cho, Minhaeng

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N2 - The 2D IR PP signal of a three-level system coupled to bath degrees of freedom was theoretically derived. Using the correlation function of the fluctuating amide I mode frequency of NMA in D2O, time-resolved 2D IR PP spectra were calculated and compared with the experimental results of Woutersen et al.

AB - The 2D IR PP signal of a three-level system coupled to bath degrees of freedom was theoretically derived. Using the correlation function of the fluctuating amide I mode frequency of NMA in D2O, time-resolved 2D IR PP spectra were calculated and compared with the experimental results of Woutersen et al.

UR - https://www.scopus.com/pages/publications/0041903788

U2 - 10.1063/1.1580808

DO - 10.1063/1.1580808

M3 - Article

AN - SCOPUS:0041903788

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EP - 2263

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 4

ER -

Molecular dynamics simulation study of N-methylacetamide in water. II. Two-dimensional infrared pump-probe spectra

Abstract

Bibliographical note

ASJC Scopus subject areas

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