CH-Stretching Vibrational Trends in Natural Gas Hydrates Studied by Quantum-Chemical Computations
作者： Yuan Liu , Lars Ojamäe
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摘要: Vibrational Raman spectroscopy of hydrocarbon CH-stretching vibrations is often used to study natural gas hydrates. In this work, vibrational spectra molecules (CH4, C2H6, C3H6, C3H8, C4H8, i-C4H10, and n-C4H10) encapsulated in the water cages (D, ID, T, P, H, I) sI, sII, sH, sK crystal phases are derived from quantum-chemical computations at ωB97X-D/6-311++G(2d,2p) level theory. The trends frequencies hydrates found follow prediction by “loose cage–tight cage” model: as size cavity increases, CH will first decrease then increase until equal that phase. “tight situation, frequency be greater than phase; smaller or asymptotic Furthermore, OH-stretching sensitive H-bond configuration, a...
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