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

✍ Scribed by Jürgen Breidung; Walter Thiel

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
165 KB
Volume
205
Category
Article
ISSN
0022-2852

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✦ Synopsis

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) ϭ 134.74(10) pm, r e (CF) ϭ 131.00(10) pm, and Є e (FCC) ϭ 123.23(10)°. The error bars are estimated from analogous comparative calculations on the equilibrium structures of the CF 2 , C 2 , and C 3 species. Correlated harmonic [CCSD(T)/aug-cc-pVQZ] and anharmonic [CCSD(T)/TZ2Pf] force fields provide theoretical values for the fundamental vibrational wavenumbers which are in excellent agreement with those measured previously in an argon matrix. Many spectroscopic constants of F 2 CC are predicted. In addition, the energy of F 2 CC relative to difluoroethyne (FCCF) and the barrier to isomerization from F 2 CC to FCCF have been reinvestigated by means of the present high-level ab initio calculations.

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