Affiliation:
1. Department of Applied Chemistry, Graduate School of Science and Engineering, Saitama University , 255 Shimo-Okubo, Sakura, Saitama 338-8570, Japan
Abstract
We computed the IR, Raman, and sum frequency generation spectra of water in the OH-stretch region by employing the quantum/classical mixed approach that consists of a vibrational spectroscopic map and molecular dynamics (MD) simulation. We carried out the MD simulation with the TIP4P, TIP4P/2005, and TIP4P/Ice models and applied the map designed for TIP4P by Skinner et al. to each MD trajectory. Although the map is not tuned for TIP4P-like models, TIP4P/2005 and TIP4P/Ice provide the best reproduction of the experimental vibrational spectra of liquid water and crystalline ice, respectively. This result demonstrates the transferability of the map from TIP4P to TIP4P/2005 and TIP4P/Ice, meaning that one can choose an appropriate TIP4P-like model to calculate the vibrational spectra of an aqueous system without rebuilding the map.
Funder
Japan Society for the Promotion of Science
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
1 articles.
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