Modeling the CH Stretch Vibrational Spectroscopy of M+[Cyclohexane] (M = Li, Na, and K) Ions

摘要: The CH stretch vibrations of M+[cyclohexane][Ar] (M = Li, Na, and K) cluster ions were theoretically modeled. Results compared to the corresponding infrared photodissociation spectra Patwari Lisy [J. Chem. Phys A 2007, 111, 7585]. experimental feature a substantial spread in vibration frequencies due alkali metal cation binding select hydrogens cyclohexane. This was observed increase with decreasing ion size. Exploring potential energy landscape revealed presence three conformers whose minima lie within ∼1 kcal each other. It determined that all interacts hydrogen atoms; these atoms can be either equatorial or axial. for obtained theoretical model Hamiltonian Phys. 2013, 138, 064308] consists local mode stretches bilinearly coupled other Fermi lower frequency modes. Frequen...