Transferability of vibrational spectroscopic map from TIP4P to TIP4P-like water models
Autor: | Tetsuyuki Takayama, Takuhiro Otosu, Shoichi Yamaguchi |
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Rok vydání: | 2023 |
Předmět: | |
Zdroj: | The Journal of Chemical Physics. 158:136101 |
ISSN: | 1089-7690 0021-9606 |
DOI: | 10.1063/5.0146084 |
Popis: | 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. |
Databáze: | OpenAIRE |
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