Abstract

The mixed quantum/classical approach of Skinner and co-workers has been widely used to calculate the line shapes of the infrared spectra of water (H<sub>2</sub>O), but less attention has been paid to the use of this approach in quantitatively calculating spectral intensity, thereby limiting direct comparisons of calculated and experimental spectra. Here, we extend this theoretical framework to facilitate direct computation of the full complex refractive index of water, replacing the normalized ordinate used in previous studies. Our results for the OH stretching region of H<sub>2</sub>O capture both the shapes and intensities of the experimental spectra. They reveal that inclusion of the local field effect is crucial to the accurate reproduction of spectral intensity. This extended approach enables new areas of analysis of the bulk, thin-film, and cluster spectra of water.

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Publication Info

Year
2025
Type
article
Pages
12741-12751
Citations
0
Access
Closed

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Cite This

Isao Mochida, Tetsuyuki Takayama, S. Yamaguchi et al. (2025). An Extended Mixed Quantum/Classical Approach for Quantitative Calculation of Complex Refractive Index. The Journal of Physical Chemistry Letters , 12741-12751. https://doi.org/10.1021/acs.jpclett.5c02887

Identifiers

DOI
10.1021/acs.jpclett.5c02887
PMID
41369104
arXiv
2512.10454

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