Contour plot (in ) of the differences between the two averaged intermolecular PESs for the ground and states of . The contour spacing is .
Contour plots of the wave functions of six lowest pure vdW vibrational bound states of for the ground state of .
Upper panel: Portion of the calculated line intensities for transition of at a rotational temperature of . Lower panel: comparison of the calculated and observed (Ref. 4) spectra, where the intensities were truncated and the transition was taken as a reference.
The calculated minima at the vibrational averaged potentials and of together with some other ab initio IPESs. The entries are given as (bohr), (deg), and .
The calculated energy levels (in ) for some pure vdW vibrational bound states of the complex for the and 1 states of . and , respectively, denote the vdW stretching and bending mode.
Spectroscopic constants (in ) for the complex at both the ground and the excited states of . Observed data were taken from Ref. 6.
The calculated and experimental averaged structural parameters and vibrational band origin shifts for .
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