Abstract
Ab initio theoretical chemistry is used to provide a complete understanding of the infrared spectroscopy of CH2F2. Second‐order Mo/ller–Plesset perturbation theory (MP2) with a 631G extended basis set is used to provide a quartic expansion of the potential energy surface and a cubic expansion of the dipole surface. Standard perturbation theory is then used to determine effective vibrational and rotational Hamiltonians for fundamentals, selected overtones, and combination bands. Effects of Fermi resonance, Darling–Dennison resonance, and Coriolis resonance are included by matrix diagonalization. Empirical (x,K) relations are used to demonstrate that the anharmonic constants for C–H are in good agreement with those determined from CH2Cl2. The local mode nature of the CH overtones is demonstrated. Important resonances are found to be (ν3,2ν4), (ν8,ν4+ν9), and (ν1,2ν2,2ν8,ν4+ν8+ν9, 2ν4+2ν9,ν3+2ν9). Rotational constants, quartic and sextic centrifugal distortion constants, vibration rotation interaction consta...
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