Alignment of CH3F in <i>para</i>-H2 crystal studied by IR quantum cascade laser polarization spectroscopy

The bleaching process in the C-F stretching mode (ν band) of CHF-(ortho-H) [n = 0 and 1] clusters in solid para-H was monitored using pump and probe laser spectroscopy on the C-H stretching mode (ν and 2ν bands). From an analysis of the depleted spectral profiles, the transition frequency and linewidth of each cluster were directly determined. The results agree with the values previously derived from a deconvolution analysis of the broadened ν/2ν spectrum observed by FTIR spectroscopy. The complementary increase and decrease between the n = 0 and 1 components were also verified through monitoring the ν and 2ν bands, which suggests a closed system among the CHF-(ortho-H) clusters. These observations provide experimental verification of the CHF-(ortho-H) cluster model. On the other hand, a trial to observe the bleaching process by pumping the C-H stretching mode was not successful. This result may be important for understanding the dynamics of vibrational relaxation processes in CHF-(ortho-H) in solid para-H.

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Analytic Morse/long-range potential energy surfaces and “adiabatic-hindered-rotor” treatment for a symmetric top-linear molecule dimer: A case study of CH3F–H2

Zhang

Zhai

et al. 2018

The Journal of Chemical Physics

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A first effective six-dimensional ab initio potential energy surface (PES) for CHF-H which explicitly includes the intramolecular Q stretching normal mode of the CHF monomer is presented. The electronic structure computations have been carried out at the explicitly correlated coupled cluster level of theory [CCSD(T)-F12a] with an augmented correlation-consistent triple zeta basis set. Five-dimensional analytical intermolecular PESs for ν(CHF) = 0 and 1 are then obtained by fitting the vibrationally averaged potentials to the Morse/Long-Range (MLR) potential function form. The MLR function form is applied to the nonlinear molecule-linear molecule case for the first time. These fits to 25 015 points have root-mean-square deviations of 0.74 cm and 0.082 cm for interaction energies less than 0.0 cm. Using the adiabatic hindered-rotor approximation, three-dimensional PESs for CHF-paraH are generated from the 5D PESs over all possible orientations of the hydrogen monomer. The infrared and microwave spectra for CHF-paraH dimer are predicted for the first time. These analytic PESs can be used for modeling the dynamical behavior in CHF-(H) clusters, including the possible appearance of microscopic superfluidity.

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Alignment of CH3F in para-H2 crystal studied by IR quantum cascade laser polarization spectroscopy

Cited by 5 publications

References 26 publications

CW bleach-probe laser spectroscopy of the para-H2 Q1(0) transition in solid hydrogen crystals doped with CH3F

CW bleach-probe laser spectroscopy of the para-H2 Q1(0) transition in solid hydrogen crystals doped with CH3F

Experimental verification of the cluster model of CH3F-(ortho-H2)n in solid para-H2 by using mid-infrared pump-probe laser spectroscopy

Analytic Morse/long-range potential energy surfaces and “adiabatic-hindered-rotor” treatment for a symmetric top-linear molecule dimer: A case study of CH3F–H2

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