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Ab initio anharmonic force field and equilibrium structure of carbonyl chlorofluoride

✍ Scribed by J. Demaison; A. Perrin; H. Bürger

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
479 KB
Volume
221
Category
Article
ISSN
0022-2852

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✦ Synopsis

The quadratic, cubic, and semi-diagonal quartic force field of O@CFCl has been calculated at the MP2 level of theory employing a basis set of triple-zeta quality. The spectroscopic constants derived from the force field are in excellent agreement with those from previous and new experiments. The equilibrium structure has been derived from experimental ground state rotational constants and ab initio rovibrational interaction parameters. This semi-experimental structure is in excellent agreement with the ab initio structure calculated at the CCSD(T) level of theory. This good agreement indicates that the derived structure is accurate. The equilibrium geometry is: r e (C@O) ¼ 1.173(1)

A A; r e (C-F) ¼ 1.323(1) A A; r e (C-Cl) ¼ 1.721(1) A A; \ e (OCF) ¼ 124.0 (1)°; and \ e (OCCl) ¼ 126.4(1)°.

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