Free Rotor Model or Rigid Rotor Model for CH3F-Ne Complex and Comparison with Other CH3F-Rare Gas Systems

doi:10.1007/s40242-016-6109-3

Chemical Research in Chinese Universities ›› 2016, Vol. 32 ›› Issue (5): 818-826.doi: 10.1007/s40242-016-6109-3

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Free Rotor Model or Rigid Rotor Model for CH₃F-Ne Complex and Comparison with Other CH₃F-Rare Gas Systems

MA Yongtao, ZHAO Yuanyuan, HOU Dan, LI Hui

Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

Received:2016-03-24 Revised:2016-04-11 Online:2016-10-01 Published:2016-07-04
Contact: LI Hui E-mail:Prof_huili@jlu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(Nos.21273094, 21533003, 91541124), the Program for New Century Excellent Talents in University of China(No.NCET-12-0230) and the Project of the Beijing National Laboratory for Molecular Sciences, China(BNLMS).

Abstract

Abstract:

The assignment of the rovibrational spectra of molecule-Ne complexes is always a challenge to study van der Waals systems, since they usually exhibit behavior intermediate between free rotor and rigid rotor. In this paper, the microwave and infrared spectra of CH₃F-Ne, a model system for symmetric-top-atom dimer, were firstly predicted and analyzed based on the four-dimensional ab initio intermolecular potential energy surfaces(PESs), which explicitly incorporate the v₃(C-F) stretch normal model coordinate of the CH₃F monomer. Analytic three-dimensional PESs were obtained by least-squares fitting vibrationally averaged interaction energies for v₃(CH₃F)=0 and 1 to the Morse/long-range(MLR) potential function for symmetry top impurity with atom model. These PESs fitting to 2340 points have root-mean-square(RMS) deviations of 0.07 cm^-1, and require only 167 parameters. Based on the analytical vibrationally averaged PESs, the rovibrational energy levels were calculated by employing Lanczos algorithm, with combined radial discrete variable representation and parity-adapted angular finite basis representation. Based on the wavefunction analysis and comparison of CH₃F-Ne with CH₃F-He and CH₃F-Ar complexes, the bound states were assigned. Spectral parameters for CH₃F-Rg(Rg:rare gas, Rg=He, Ne, Ar) complexes were fitted and discussed. Temperature dependent transition intensities for CH₃F-Ne were also reported and analyzed. The complete microwave and infrared spectra information for CH₃F-Ne made it possible to provide important guidance for future experimental spectroscopic assignments.

Key words: Morse/long-range model, Rovibrational spectrum, Symmetry-top molecule, CH₃F-Ne

MA Yongtao, ZHAO Yuanyuan, HOU Dan, LI Hui. Free Rotor Model or Rigid Rotor Model for CH₃F-Ne Complex and Comparison with Other CH₃F-Rare Gas Systems[J]. Chemical Research in Chinese Universities, 2016, 32(5): 818-826.

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Free Rotor Model or Rigid Rotor Model for CH₃F-Ne Complex and Comparison with Other CH₃F-Rare Gas Systems

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