| 4:31:26 AM PDT - Sun, Apr 5th 2020 |
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According to Table VIII in reference Molecular vibrational and rotational motion in static and dynamic fields, axial beta(vibrational) calculated can be 10.041,10.99 and 10.51, and beta(averaged over the vibrational gound state) calculated can be -10.505 and -8.47. It is stated in this reference there is a radical change in beta(zzz) when vibration is taken into consideration. GAMESS can calculate hyper-raman spectra. It is also said the discrepency betweem the calculated and the theoretical one is caused by the measured is for HF dimer.
I use 6-311G++(2d,2p) and mp2 with GAMESS to optimize initially linear HF dimer, get an nonlinear, planar equilibrium geometry, but its beta(zzz)es become zero or nearly zero. Whether is it correct?
From the dimer optimized structure, 276.76 pm is the distance between the two Fs, 92 pm is the length of each of the F-H bond, and 185.71 pm is the intermolecular hydrogen bond length. These agree with those in reference Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer, where the dimer has no intermolecular hydrogen bond.
Very Best Regards!
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