研究目的
Investigating the vibrational properties of water molecules complexed with dinitrogen monoxide in solid neon using Fourier transform infrared spectroscopy and ab initio calculations.
研究成果
The study successfully identified and characterized the vibrational properties of N2O–H2O, N2O–(H2O)2, and (N2O)2–H2O complexes in solid neon. The presence of isomers for the N2O–H2O complex was highlighted, and anharmonic coupling constants were derived from the observations of overtones and combination bands. The findings contribute to the understanding of noncovalent interactions in hydrated clusters.
研究不足
The study is limited by the computational resources available, which restricted the level of theory that could be applied to larger complexes. Additionally, the identification of isomers for the N2O–H2O complex was challenging due to the small energy differences between them.
1：Experimental Design and Method Selection:
The study used Fourier transform infrared spectroscopy to investigate the vibrational properties of N2O–H2O complexes in solid neon. Theoretical calculations at MP2 and CCSD(T)-F12a levels were employed to support the experimental findings.
2：Sample Selection and Data Sources:
Samples were prepared by co-condensing N2O–Ne and H2O–Ne mixtures onto a copper mirror maintained at 3 K. The Ne/N2O molar ratio varied between 100 and 6000, and the neon/water molar ratio varied between 100 and
3：List of Experimental Equipment and Materials:
20 A closed-cycle helium cryostat (Cryomech PT-405) was used to maintain the temperature at 3 K. Absorption spectra were recorded using a Bruker 120 FTIR spectrometer equipped with suitable combinations of light sources, beamsplitters, and detectors.
4：Experimental Procedures and Operational Workflow:
Absorption spectra were recorded between 50 and 7000 cm?1 on the same sample by co-adding 100 scans at 0.1 cm?1 resolution. All spectra were recorded at 3 K.
5：1 cm?1 resolution. All spectra were recorded at 3 K.
Data Analysis Methods:
5. Data Analysis Methods: The observed frequencies were compared with theoretical calculations to assign the bands to specific complexes and isomers.
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