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- W1966020339 abstract "A new potential energy surface of methyl fluoride is constructed using extended ab initio CCSD(T) calculations with the cc-pVQZ basis at 5100 nuclear configurations. Its analytical representation is determined through an expansion in symmetry adapted products of orthogonal coordinates involving 600 parameters up to 6th order. A good convergence for variational calculations of vibrational levels of the CH3F molecule was obtained with a RMS(obs.-calc.) deviation of less than 4 cm−1 for fundamental band centers. The equilibrium geometry of the ab initio PES was empirically optimized using experimental J = 1 energy levels for four isotopologues 12CH3F, 13CH3F, 12CD3F, and 13CD3F. The resulting variational calculations with the full normal mode Hamiltonian in the irreducible tensor representation gave a RMS(obs.-calc) deviation of 0.00036 cm−1 for rotational energies up to J = 5 for the major isotopologue. This represents a considerable improvement with respect to available global predictions of vibration and rotational levels of methyl fluoride." @default.
- W1966020339 created "2016-06-24" @default.
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- W1966020339 date "2012-04-01" @default.
- W1966020339 modified "2023-09-25" @default.
- W1966020339 title "Rotational and vibrational energy levels of methyl fluoride calculated from a new potential energy surface" @default.
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- W1966020339 doi "https://doi.org/10.1016/j.jms.2012.04.002" @default.
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