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

✍ Scribed by Jürgen Breidung; Thorsten Hansen; Walter Thiel

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
147 KB
Volume
179
Category
Article
ISSN
0022-2852

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✦ Synopsis

Highly correlated ab initio calculations with large basis sets are reported for difluoroethyne, FCCF. Based on CCSD(T)/cc-pVQZ results, a reliable theoretical equilibrium geometry is derived: r e (CC) Å 1.1860(6) A ˚and r e (CF) Å 1.2835(4) A ˚. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (MP2/TZ2Pf) force fields provide improved theoretical predictions for the fundamental vibrational wavenumbers and other spectroscopic constants.

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