Ojha, Deepak ; Chandra, Amalendu (2020) Two-dimensional infrared spectroscopy of aqueous solutions from first principles simulations Chemical Physics Letters, 751 . p. 137493. ISSN 00092614
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Official URL: http://doi.org/10.1016/j.cplett.2020.137493
Related URL: http://dx.doi.org/10.1016/j.cplett.2020.137493
Abstract
Vibrational spectral diffusion of OH/OD modes in liquid water can be influenced by the presence of ions, dipolar solutes or by the change of temperature. In the present work, we have calculated the two-dimensional infrared (2D-IR) spectrum of aqueous NaBr and urea solutions at room temperature and also liquid water at two different temperatures to study the effects of these solutes and varying temperature on the dynamics of vibrational spectral diffusion of OD stretch modes in aqueous media. Time-dependent evolution of the ellipticity of 2D-IR spectra is calculated to obtain timescales of the dynamics of vibrational spectral diffusion.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier B.V |
| ID Code: | 130316 |
| Deposited On: | 24 Nov 2022 06:24 |
| Last Modified: | 24 Nov 2022 06:24 |
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