How vibrational frequency spectroscopic maps are created for water?
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Vibrational frequency spectroscopic maps for water are created using a mixed quantum/classical approach combined with molecular dynamics (MD) simulations. These maps relate the OH stretching frequency and transition dipole to the local environment around a water molecule. The maps have been designed and tested for various water models such as TIP4P, TIP4P/2005, and TIP4P/Ice, demonstrating their transferability between different models . Additionally, approximate quantum dynamics based on high-order path integrals can be used to reduce the computational cost of calculating the quantum vibrational spectra of aqueous systems . These maps have been shown to work well not only for bulk water but also for the water surface, ice Ih, and the water hexamer, suggesting their applicability to study the vibrational spectroscopy of water in diverse environments .
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104 Citations | Vibrational frequency spectroscopic maps for water are created using theoretical calculations based on the time-averaging approximation and electric-field maps for transition frequencies, dipoles, polarizabilities, and intramolecular vibrational couplings. |
51 Citations | The paper discusses the creation of spectroscopic maps that relate vibrational properties of water molecules to collective solvent coordinates. |
85 Citations | Vibrational frequency spectroscopic maps for water are created by parametrizing the maps based on water clusters taken from bulk water simulations. |
7 Citations | Vibrational frequency spectroscopic maps for water can be created by combining experimental spectra with first-principles atomistic simulations that incorporate the quantum nature of nuclei. |
| Vibrational spectroscopic maps for water are created by combining quantum calculations with molecular dynamics simulations. |
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