FTIR matrix isolation study of CDF3 in the region of CD stretching vibration: The spectroscopic manifestation of the Fermi resonance effects.

Autor: Asfin, R. E., Melikova, S. M., Domanskaya, A. V., Rutkowski, K. S., Shchepkin, D. N.
Předmět:
Zdroj: Journal of Chemical Physics; 7/28/2023, Vol. 159 Issue 4, p1-12, 12p
Abstrakt: The IR spectra of CDF3 in the solid Ar and N2 matrices were measured and analyzed in the region of the Fermi polyads 2ν41/2ν24 + ν5, complicated by a close Fermi resonance ν43 + ν6. The symmetry lifting effect, observed in the N2 matrix, was found helpful for an accurate assignment of the individual components. The anharmonic calculation of the potential energy surface and the dipole moment function was performed on the MP2/aug-cc-pVTZ level. The unperturbed values of vibrational eigenstates were determined in the region of ν1 (CD stretching vibration) in both matrices. The experimental findings and theoretical analysis are in good agreement. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index