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Average and equilibrium structures of methyl flouride studied by electron diffraction. A joint analysis with rotational constants and cubic force constants

1987; Elsevier BV; Volume: 156; Issue: 3-4 Linguagem: Inglês

10.1016/0022-2860(87)87025-4

1872-8014

Toru Egawa, Satoshi Yamamoto, Munetaka Nakata, K. Kuchitsu,

Advanced Chemical Physics Studies

Electron diffraction intensity of methyl fluoride was measured and analyzed jointly with the rotational constants, Ao and Bo, of the normal species. The following structure was derived: rg(CF) = 1.391(1) Å, rg(CH) = 1.108(1) Å and βz(FCH) = 108.7(2)°, where the numbers in parentheses represent estimated limits of error. The effective anharmonic constants were derived using the rotational constants and the l-type doubling constants; the cubic force constants calculated by Kondo using a 6-311G** (MP2) basis set were also incorporated in the analysis. The following equilibrium structure was derived from the rz structure and the effective anharmonic constants: re(CF) = 1.383(1) Å, re(CH) = 1.086(2) Å and βe(FCH) = 108.8(3)°.