The vibrational frequencies of difluoroethyne

Breidung, Jürgen; Schneider, Winfried; Thiel, Walter; Lee, Timothy J.

doi:10.1063/1.462984

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The vibrational frequencies of difluoroethyne

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Breidung, J., Schneider, W., Thiel, W., & Lee, T. J. (1992). The vibrational frequencies of difluoroethyne. The Journal of Chemical Physics, 97, 3498-3499. doi:10.1063/1.462984.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-E045-E

Abstract

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.