The vibrational frequencies of difluoroethyne

Breidung, Jürgen; Schneider, Winfried; Thiel, Walter; Lee, Timothy J.
September 1992
Journal of Chemical Physics;9/1/1992, Vol. 97 Issue 5, p3498
Academic Journal
Ab initio coupled-cluster calculations with single and double excitations (CCSD) and with a perturbational treatment of connected triple excitations [CCSD(T)] are reported for difluoroethyne using large basis sets. The results for the trans-bending mode ν4 are extremely sensitive to electron correlation and basis set effects. The best theoretical and experimental estimates for the fundamental vibrational frequencies are in excellent agreement.


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