Equilibrium Structure and Spectroscopic Constants of Difluorovinylidene: An ab Initio Study.

@article{Breidung2001EquilibriumSA,
  title={Equilibrium Structure and Spectroscopic Constants of Difluorovinylidene: An ab Initio Study.},
  author={Breidung and Thiel},
  journal={Journal of molecular spectroscopy},
  year={2001},
  volume={205 1},
  pages={28-37}
}
  • Breidung, Thiel
  • Published 2001 in Journal of molecular spectroscopy
Highly correlated ab initio calculations with large basis sets are reported for difluorovinylidene, F(2)CC. Based on CCSD(T)/aug-cc-pVQZ results and taking core correlation effects properly into account, a reliable theoretical equilibrium geometry is derived: r(e)(CC) = 134.74(10) pm, r(e)(CF) = 131.00(10) pm, and angle(e)(FCC) = 123.23(10) degrees. The error bars are estimated from analogous comparative calculations on the equilibrium structures of the CF(2), C(2), and C(3) species. Correlated… CONTINUE READING