Measurement of deuterium quadrupole coupling in CH3OD
β Scribed by K.H. Casleton; S.G. Kukolich
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 295 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
K = 1 + 0 transitions in CHsOD for / = 1, 2, 3 and 4 E,-type states were measured using a beam maser spectrometer with 6 kHz linewidth (fwhm). Analysis of J = 1 and / = 2 spectra provided a deuterium quadrupole coupling strength along the O-D bond di?ection of eqzzQ = 303 i 12 kHz.
π SIMILAR VOLUMES
The B3LYP/6-31G(df,3p) model for the calculation of deuterium nuclear quadrupole coupling constants (nqcc's) is shown to yield results as accurate as calculations previously performed at the MP4 level of theory. For 25 molecules, ranging from HD and DF to pyridine and fluorobenzene, the rms differen