研究目的
To develop theoretical models for analyzing the absorption spectra of triatomic molecules trapped in clathrate nano-cages at very low temperatures, focusing on determining trapping sites, molecular movements, and frequency shifts due to the solid environment.
研究成果
The developed models successfully determine equilibrium configurations, minimum energies, and Langmuir constants for triatomic molecules in clathrate nano-cages. Spectroscopic analyses reveal frequency shifts and line intensities, with distributions consistent with clathrate structures. The approach provides valuable insights for astrophysical and planetary studies.
研究不足
The models assume rigid clathrate matrices and trapped molecules, neglecting dynamic couplings and quantum effects in some approximations. Vibrational frequency shifts may not fully align with experimental observations without additional adjustments like screening effects.
1：Experimental Design and Method Selection:
The study employs theoretical models, including the Lakhlifi–Dahoo extended inclusion model and atom–atom potential models, to analyze spectroscopic and thermodynamic phenomena. Methods involve numerical calculations of interaction energies, minimization procedures, and construction of potential hypersurfaces.
2：Sample Selection and Data Sources:
The samples are triatomic molecules (CO2, HCN, SO2, H2S) trapped in clathrate structures (sI and sII). Data sources include geometric characteristics and charge distributions from quantum chemistry techniques.
3：List of Experimental Equipment and Materials:
No specific experimental equipment is mentioned; the work is computational, using theoretical models and numerical methods.
4：Experimental Procedures and Operational Workflow:
Steps include preliminary energy calculations, minimization to find equilibrium configurations, construction of potential hypersurfaces, and determination of Langmuir constants and IR spectra.
5：Data Analysis Methods:
Data analysis involves statistical mechanics for thermodynamic properties, perturbation theory for energy corrections, and Fourier transforms for spectral density calculations.
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